Changes in above- versus belowground biomass distribution in permafrost regions in response to climate warming.

Permafrost regions contain approximately half of the carbon stored in land ecosystems and have warmed at least twice as much as any other biome. This warming has influenced vegetation activity, leading to changes in plant composition, physiology, and biomass storage in aboveground and belowground components, ultimately impacting ecosystem carbon balance. Yet, little is known about the causes and magnitude of long-term changes in the above- to belowground biomass ratio of plants (η). Here, we analyzed η values using 3,013 plots and 26,337 species-specific measurements across eight sites on the Tibetan Plateau from 1995 to 2021. Our analysis revealed distinct temporal trends in η for three vegetation types: a 17% increase in alpine wetlands, and a decrease of 26% and 48% in alpine meadows and alpine steppes, respectively. These trends were primarily driven by temperature-induced growth preferences rather than shifts in plant species composition. Our findings indicate that in wetter ecosystems, climate warming promotes aboveground plant growth, while in drier ecosystems, such as alpine meadows and alpine steppes, plants allocate more biomass belowground. Furthermore, we observed a threefold strengthening of the warming effect on η over the past 27 y. Soil moisture was found to modulate the sensitivity of η to soil temperature in alpine meadows and alpine steppes, but not in alpine wetlands. Our results contribute to a better understanding of the processes driving the response of biomass distribution to climate warming, which is crucial for predicting the future carbon trajectory of permafrost ecosystems and climate feedback.

Additive Manufacturing of Grid Reservoir-Integrated Anodes for Dendrite-Free, Safe, and Ultra-Low Voltage Zinc-Ion Batteries.

This work reports a novel 3D printed grid reservoir-integrated mesoporous carbon coordinated silicon oxycarbide hybrid composite (3DP-MPC-SiOC) to establish the zincophile interphase for controlling the dendrite formation. The customized 3D printed grid patterned structure inhibits Zn dendrite growth and achieves long-term stability with reduced voltage polarization due to homogeneous electric field distribution. The hybrid composite consisting of SiOC interpenetrated within carbon constructs a high zinc nucleation interphase, hence promoting uniform Zn2+ deposition and enhancing ionic diffusion with dendrite-free growth and a reduced nucleation energy barrier. As a result, the 3DP-MPC-SiOC@Zn symmetrical cell affords a highly reversible Zn plating/stripping and dendrite-free structure over 198 h with an ultra-low voltage polarization. These inspiring performances endow the 3DP anode with a 3DP-VO cathode as a full battery, which shows a retention capacity of 78.8 mAh g-1 (Coulombic efficiency: 94.04%) at 0.1 A g-1 and a large energy density of 41 Wh kg-1 at a power density of 1.2 W kg-1 (based on the total mass of electrode) after 120 cycles. This newly developed 3D printing of hybrid composite as an electrode is straightforward and scalable and provides a novel concept for realizing dendrite-free and stable rechargeable Zn-ion batteries.

MB38(M=Be and Zn): A Quasi-Planar Structure Rather Than a Core-Shell Octahedral Borospherene Structure.

In a recent paper (ChemPhysChem, 2023, 24, e202200947), based on the results computed using DFT method, the perfect core-shell octahedral configuration Be@B38 and Zn@B38 was reported to be the global minima of the MB38(M=Be and Zn) clusters. However, this paper presents the lower energy structures of MB38(M=Be and Zn) clusters as a quasi-planar configuration, the Be atom is found to reside on the convex surface of the quasi-planar B38 isomer, while the Zn atom tends to be attached to the top three B atoms of the quasi-planar B38 isomer. Our results show that quasi-planar MB38(M=Be and Zn) at DFT method have lower energy than core-shell octahedral configuration M@B38(M=Be and Zn). Natural atomic charges, valence electron density, electron localization function (ELF) analyses identify the MB38(M=Be and Zn) to be charge transfer complexes (Be2+B38 2-and Zn1+B38 1-) and suggest primarily the electrostatic interactions between doped atom and B38 fragment. The photoelectron spectra of the corresponding anionic structures were simulated, providing theoretical basis for future structural identification.

Periodic Bonding Behaviors of Actinide Atoms (An = Th-Cm) with Negatively Curved Nanographene.

The nanographene with negative curvature has been extensively studied due to its interesting properties and potential applications. In the present work, we have performed all-electron scalar relativistic density functional theory (DFT) calculations to understand the periodic interaction mechanisms of actinide atoms (An = Th, Cm) with the TB8C nanographene. The encapsulated complexes (An@TB8C) were formed due to the octagonal vacancy in the TB8C nanographene. TB8C shows fairly high affinity toward An atoms, especially for Th and Pa. AIMD simulations further confirmed the effective trapping of An atom with TB8C. The partial covalent characters of An-C bonds in An@TB8C were revealed through various bond analysis methods. The 6d electrons of An play an important role in the participation of chemical bonds. The delocalization index (DI) is proposed as a useful descriptor in the study of bond strength involving the actinides. Electronic absorption spectra were simulated for further identification in the experiments. The current work has expanded the potential molecular properties and applications of nanographene.

Comparative Study on the H-Abstraction Reactions of Isopropyl Acetate and Propyl Acetate by HO2 and OH Radicals.

Isopropyl acetate (IPA) and propyl acetate (PA) are recognized as promising biofuels suitable for applications as fuel additives and biodiesel models. The H-abstraction reactions with radicals stand out as the fundamental initiating reactions in the combustion kinetic models for IPA and PA. In the present work, the kinetic calculations of IPA and PA plus HO2 and OH radicals were investigated at M06-2X/cc-pVTZ//G4, M08-HX/maug-cc-pVTZ, and CCSD(T)/jul-cc-pVTZ levels. The thermodynamic calculations were obtained based on the G4 and CBS-APNO methods. Rate coefficients were calculated using both transition state theory and canonical variational transition state theory with tunneling correction at the temperature range of 250-2000 K. The total rate constants for the IPA + OH system were fitted as follows: k = 0.4674 × T3.927 exp(2128/T) (cm3 mol-1 s-1), and for the PA + OH system, the total rate constants were determined using the following equation: k = 0.0161 × T4.373 exp(2220/T) (cm3 mol-1 s-1). The rate coefficients of IPA + OH reactions determined based on the M08-HX/maug-cc-pVTZ level effectively replicate the experimental data, while H-abstraction rate coefficients of PA + OH by the CCSD(T)/jul-cc-pVTZ method accurately reproduce the experimental data. Refining the H-abstraction rate coefficients in the kinetic mechanism of PA, as proposed by Dayma et al. [Proc. Combust. Inst. 37 (2019) 429-436], has been achieved through incorporating the present calculated data, leading to the development of a revised mechanism. The validation of the updated mechanism against jet-stirred reactor data is presented, showcasing its effective performance in predicting JSR data.

Thermochemical and Kinetic Investigation of Pentanol Oxidation Initiated by Hydrogen, Methyl, Hydroxyl, and Hydroperoxyl Radicals.

n-Pentanol is acknowledged as a prospective alternative and a supplement to traditional fossil fuels. H-abstraction reaction assumes a pivotal role in initiating the chain reaction during n-pentanol combustion. To investigate the oxidation characteristics of n-pentanol, the composite quantum chemical methods CBS-QB3 and G4 are employed to obtain thermochemical and kinetic parameters in the H-abstraction reaction of n-pentanol. The calculated isobaric heat capacity provides accurate predictions of the experimental results. Branching ratios underscore that H-abstraction at the Cα site serves as the primary channel between n-pentanol and H/CH3/È®H2. For the reaction between n-pentanol and È®H, the Cß site emerges as the most favorable channel due to the significant variational effect. The overall rate coefficient for H-abstraction from n-pentanol by È®H radicals is expressed as k = 3565.11 × T2.93 exp (1465.44/T) (cm3 mol-1 s-1), and the data obtained at the CBS-QB3 level demonstrate good agreement with experimental observations. Furthermore, the original model is modified based on current results, and the improved model demonstrates superior predictive capabilities for jet-stirred reactor (JSR) data and ignition delay times. Reaction path and sensitivity analyses are employed to identify fuel consumption pathways and critical reactions in the combustion of n-pentanol.

Adsorption-coupled Fenton type reduction of bromate in water by high-yield polymer-derived ceramic-supported nano-zerovalent iron.

Nano-zerovalent iron (nZVI) is a promising material for the removal of both organic and inorganic pollutants from contaminated water. This study investigates the potential of a novel composite of nZVI on a polymer-derived supporting ceramic (nZVI-PDC) synthesized via the liquid-phase reduction method for the simultaneous adsorption and Fenton-type reduction of bromate anion (BrO3-) in water. The nZVI nanoparticles were effectively anchored onto the PDC by impregnating high-yield carbon in a ferrous sulfate solution. The PDC facilitated the uniform dispersion of nZVI nanoparticles due to its multiple active sites distributed within mesocarbon cavities. The developed nZVI-PDC composite exhibited a high specific surface area of 837 m2 g-1 and an ordered mesoporous structure with a pore volume of 0.37 cm3 g-1. As an adsorbent, the nZVI-PDC composite exhibited a maximum adsorption capacity (qe) of 842 mg g-1 and a partition coefficient (KH) of 10.2 mg g-1 µM-1, as calculated by the pseudo-second-order model. As a catalyst, the composite demonstrated a reaction kinetic rate of 43.5 µmol g-1 h-1 within 6 h at pH 4, using a dosage of 60 mg L-1 nZVI-PDC and a concentration of 0.8 mmol L-1 H2O2. Comparatively, PDC exhibited a qe of 408 mg g-1, KH of 1.67 mg g-1 µM-1, and a reaction rate of 20.8 µmol g-1 h-1, while nZVI showed a qe of 456 mg g-1, KH of 2.30 mg g-1 µM-1, and a reaction rate of 27.2 µmol g-1 h-1. The modelling indicated that the nZVI-PDC composite followed pseudo-second-order kinetics. The remarkable removal efficiency of the nZVI-PDC composite was attributed to the synergistic effects between PDC and nZVI, where PDC facilitated charge transfer, promoting Fe2+ generation and the Fe3+/Fe2+ cycle. Overall, this work introduces a promising adsorption technology for the efficient removal of BrO3- from contaminated aqueous solutions, highlighting the significant potential of the nZVI-PDC composite in water purification applications.

Quantifying future water resource vulnerability in a high-mountain third pole river basin under climate change.

Understanding the water resource vulnerability (WRV) in global mountain regions under climate change is crucial for water resources management and socio-economic development. However, the WRV in the high-mountain Third Pole region (with quite a few transboundary river basins) remains largely unclear. Here, we have applied a comprehensive assessment framework of WRV to a Third Pole high-mountain river basin (Nujiang-Salween River, NSR) and its dependent downstream. The framework consisted of sensitivity, exposure, adaptability, hazard, and water stress indices, considering climate change, socio-economics, government effectiveness, natural disasters, and water supply capacity of the target river basin. Our results indicate that the downstream area (with intensive human activities) often exhibited significantly higher WRV than the mountain region; while the WRV shows an M-shaped change with increasing elevation, with the highest vulnerability occurring in a relatively low elevation range (e.g., 500-1500 m for the NSR basin). In the near future, we find that the spatial pattern of WRV in the basin is alternately influenced by adaptation, water scarcity, and exposure; whereas climate change serves as the main driver affecting the WRV in the far future. These findings enhance our understanding of the WRV in high-mountain transboundary basins of the Third Pole under global change.

Structural Evolution of Small-Sized Phosphorus-Doped Boron Clusters: A Half-Sandwich-Structured PB15 Cluster.

The present study is a theoretical investigation into the structural evolution, electronic properties, and photoelectron spectra of phosphorus-doped boron clusters PBn0/- (n = 3-17). The results of this study revealed that the lowest energy structures of PBn- (n = 3-17) clusters, except for PB17-, exhibit planar or quasi-planar structures. The lowest energy structures of PBn (n = 3-17), with the exceptions of PB7, PB9, and PB15, are planar or quasi-planar. The ground state of PB7 has an umbrella-shaped structure, with C6V symmetry. Interestingly, the neutral cluster PB15 has a half-sandwich-like structure, in which the P atom is attached to three B atoms at one end of the sandwich, exhibiting excellent relative and chemical stability due to its higher second-order energy difference and larger HOMO-LUMO energy gap of 4.31 eV. Subsequently, adaptive natural density partitioning (AdNDP) and electron localization function (ELF) analyses demonstrate the bonding characteristics of PB7 and PB15, providing support for the validity of their stability. The calculated photoelectron spectra show distinct characteristic peaks of PBn- (n = 3-17) clusters, thus providing theoretical evidence for the future identification of doped boron clusters. In summary, our work has significant implications for understanding the structural evolution of doped boron clusters PBn0/- (n = 3-17), motivating further experiments regarding doped boron clusters.

Structural Engineering of BiVO4 /CoFe MOF Heterostructures Boosting Charge Transfer for Efficient Photoelectrochemical Water Splitting.

Boosting charge separation and transfer of photoanodes is crucial for providing high viability of photoelectrochemical hydrogen (H2 ) generation. Here, a structural engineering strategy is designed and synthesized for uniformly coating an ultrathin CoFe bimetal-organic framework (CoFe MOF) layer over a BiVO4 photoanode for boosted charge separation and transfer. The photocurrent density of the optimized BiVO4 /CoFe MOF(NA) photoanode reaches a value of 3.92 mA cm-2 at 1.23 V versus reversible hydrogen electrode (RHE), up to 6.03 times that of pristine BiVO4 , due to the greatly increased efficiency of charge transfer and separation. In addition, this photoanode records one onset potential that is considerably shifted negatively when compared to BiVO4 . Transient absorption spectroscopy reveals that the CoFe MOF(NA) prolongs charge recombination lifetime by blocking the hole-transfer pathway from the BiVO4 to its surface trap states. This work sheds light on boosting charge separation and transfer through structural engineering to enhance the photocurrent of photoanodes for solar H2 production.

Toroidal dipole bound states in the continuum based on hybridization of surface lattice resonances.

Obtaining a high quality factor (Q factor) in applications based on metasurfaces is crucial for improving device performance. Therefore, bound states in the continuum (BICs) with ultra-high Q factors are expected to have many exciting applications in photonics. Breaking the structure symmetry has been viewed as an effective way of exciting quasi-bound states in the continuum (QBICs) and generating high-Q resonances. Among these, one exciting strategy is based on the hybridization of surface lattice resonances (SLRs). In this study, we investigated for the first time the Toroidal dipole bound states in the continuum (TD-BICs) based on the hybridization of Mie surface lattice resonances (SLRs) in an array. The unit cell of metasurface is made of a silicon nanorods dimer. The Q factor of QBICs can be precisely adjusted by changing the position of two nanorods, while the resonance wavelength remains quite stable against the change of position. Simultaneously, the far-field radiation and near-field distribution of the resonance are discussed. The results indicate that the toroidal dipole dominates this type of QBIC. Our results indicate that this quasi-BIC can be tuned by adjusting the size of the nanorods or the lattice period. Meanwhile, through the study of the shape variation, we found that this quasi-BIC exhibits excellent robustness, whether in the case of two symmetric or asymmetric nanoscale structures. This will also provide large fabrication tolerance for the fabrication of devices. Our research results will improve the mode analysis of surface lattice resonance hybridization, and may find promising applications in enhancing light-matter interaction, such as lasing, sensing, strong-coupling, and nonlinear harmonic generation.

Active quasi-BIC metasurfaces assisted by epsilon-near-zero materials.

Active devices play a critical role in modern electromagnetic and photonics systems. To date, the epsilon (ε)-near-zero (ENZ) is usually integrated with the low Q-factor resonant metasurface to achieve active devices, and enhance the light-matter interaction significantly at the nanoscale. However, the low Q-factor resonance may limit the optical modulation. Less work has been focused on the optical modulation in the low-loss and high Q-factor metasurfaces. Recently, the emerging optical bound states in the continuum (BICs) provides an effective way for achieving high Q-factor resonators. In this work, we numerically demonstrate a tunable quasi-BICs (QBICs) by integrating a silicon metasurface with ENZ ITO thin film. Such a metasurface is composed of five square holes in a unit cell, and hosts multiple BICs by engineering the position of centre hole. We also reveal the nature of these QBICs by performing multipole decomposition and calculating near field distribution. Thanks to the large tunability of ITO's permittivity by external bias and high-Q factor enabled by QBICs, we demonstrate an active control on the resonant peak position and intensity of transmission spectrum by integrating ENZ ITO thin films with QBICs supported by silicon metasurfaces. We find that all QBICs show excellent performance on modulating the optical response of such a hybrid structure. The modulation depth can be up to 14.8 dB. We also investigate how the carrier density of ITO film influence the near-field trapping and far-field scattering, which in turn influence the performance of optical modulation based on this structure. Our results may find promising applications in developing active high-performance optical devices.

Engineering a Cl- -Modulated Light-Driven Na+ Pump.

Microbial Na+ -pumping rhodopsin (NaR) is a promising optogenetic tool due to its unique ability to transport Na+ . Like most rhodopsin-based tools, NaR is limited to light-based control. In this study, our objective was to develop a novel mode of modulation for NaR beyond light control. By introducing a potential Cl- binding site near the putative Na+ release cavity, we engineered Nonlabens dokdonensis rhodopsin 2 (NdR2) to be modulated by Cl- , an essential chemical in organisms. The engineered NdR2 demonstrated an approximately two-fold increase in Na+ pump activity in the presence of 100 mM Cl- compared to Cl- -free solution. Increasing Cl- concentration decreased the lifetimes of the M and O intermediates accordingly. The analysis of competitive ion uptake suggested the bound Cl- may increase the Na+ affinity and selectivity. This chemical modulation allows for more diverse and precise control over cellular processes, advancing the development of next-generation optogenetic tools. Notably, our Cl- -modulated NdR2 establishes an innovative mechanism for linking Cl- to Na+ -related processes, with potential applications in optogenetic therapies for related diseases.

High Coordination Numbers of Actinides (An) in AnC13+ Rings (An = Th and U).

An intriguingly high abundance of both ThC13+ and UC13+ cluster cations was observed in a previous mass spectrometry experiment; however, the structural identification of these cations has not yet been completed. In this study, we determined the lowest lying structures of ThC13+ and UC13+ clusters using an unbiased structural search method. The 13-coordinate planar ring configuration was the most stable for both ThC13+ and UC13+ cluster cations. The C-An bonds in ThC13+ and UC13+ show a small degree of covalency, originating from the overlap of the s, d, and f orbitals of the An atoms with C 2p orbitals of both π and σ characteristics. The infrared and electronic absorption spectra of the most favorable planar ring configurations were theoretically simulated to facilitate the identification of the molecular structures in future experiments. This study provides an in-depth understanding of the experimental mass spectra.

Dynamic modulation of electric and magnetic toroidal dipole resonance and light trapping in Si-GSST hybrid metasurfaces.

The weak coupling of a toroidal dipole (TD) to an electromagnetic field offers great potential for the advanced design of photonic devices. However, simultaneous excitation of electric toroidal dipoles (ETDs) and magnetic toroidal dipoles (MTDs) is currently difficult to achieve. In this work, we propose a hybrid metasurface based on Si and phase transition material G e 2 S b 2 S e 4 T e 1 (GSST), which is formed by four Si columns surrounding a GSST column and can simultaneously excite two different TD (ETD and MTD) resonances. We also calculated the electric field distribution, magnetic field distribution, and multipole decomposition of the two resonances, and the results show that the two modes are ETD resonance and MTD resonance, respectively. The polarization characteristics of these two modes are also investigated, and the average field enhancement factor (EF) of the two modes is calculated. The dynamic modulation of the relative transmission and EF is also achieved based on the tunable properties of the phase change material GSST. Our work provides a way to realize actively tunable TD optical nanodevices.

Drivers of change in China's energy-related CO2 emissions.

CO2 emissions are of global concern because of climate change. China has become the largest CO2 emitter in the world and presently accounts for 30% of global emissions. Here, we analyze the major drivers of energy-related CO2 emissions in China from 1978 when the reform and opening-up policy was launched. We find that 1) there has been a 6-fold increase in energy-related CO2 emissions, which was driven primarily (176%) by economic growth followed by population growth (16%), while the effects of energy intensity (-79%) and carbon intensity (-13%) slowed the growth of carbon emissions over most of this period; 2) energy-related CO2 emissions are positively related to per capita gross domestic product (GDP), population growth rate, carbon intensity, and energy intensity; and 3) a portfolio of command-and-control policies affecting the drivers has altered the total emission trend. However, given the major role of China in global climate change mitigation, significant future reductions in China's CO2 emissions will require transformation toward low-carbon energy systems.

K+-Dependent Photocycle and Photocurrent Reveal the Uptake of K+ in Light-Driven Sodium Pump.

Engineering light-controlled K+ pumps from Na+-pumping rhodopsins (NaR) greatly expands the scope of optogenetic applications. However, the limited knowledge regarding the kinetic and selective mechanism of K+ uptake has significantly impeded the modification and design of light-controlled K+ pumps, as well as their practical applications in various fields, including neuroscience. In this study, we presented K+-dependent photocycle kinetics and photocurrent of a light-driven Na+ pump called Nonlabens dokdonensis rhodopsin 2 (NdR2). As the concentration of K+ increased, we observed the accelerated decay of M intermediate in the wild type (WT) through flash photolysis. In 100 mM KCl, the lifetime of the M decay was approximately 1.0 s, which shortened to around 0.6 s in 1 M KCl. Additionally, the K+-dependent M decay kinetics were also observed in the G263W/N61P mutant, which transports K+. In 100 mM KCl, the lifetime of the M decay was approximately 2.5 s, which shortened to around 0.2 s in 1 M KCl. According to the competitive model, in high KCl, K+ may be taken up from the cytoplasmic surface, competing with Na+ or H+ during M decay. This was further confirmed by the K+-dependent photocurrent of WT liposome. As the concentration of K+ increased to 500 mM, the amplitude of peak current significantly dropped to approximately ~60%. Titration experiments revealed that the ratio of the rate constant of H+ uptake (kH) to that of K+ uptake (kK) is >108. Compared to the WT, the G263W/N61P mutant exhibited a decrease of approximately 40-fold in kH/kK. Previous studies focused on transforming NaR into K+ pumps have primarily targeted the intracellular ion uptake region of Krokinobacter eikastus rhodopsin 2 (KR2) to enhance K+ uptake. However, our results demonstrate that the naturally occurring WT NdR2 is capable of intracellular K+ uptake without requiring structural modifications on the intracellular region. This discovery provides diverse options for future K+ pump designs. Furthermore, we propose a novel photocurrent-based approach to evaluate K+ uptake, which can serve as a reference for similar studies on other ion pumps. In conclusion, our research not only provides new insights into the mechanism of K+ uptake but also offers a valuable point of reference for the development of optogenetic tools and other applications in this field.

Greenhouse gas emissions from extractive industries in a globalized era.

The extractive industry consumes vast amounts of energy and is a major contributor to greenhouse gas (GHG) emissions. However, its climatic impacts have not yet been fully accounted for. In this study, we estimated the GHG emissions from extractive activities globally with a focus on China, and assessed the main emission drivers. In addition, we predicted the Chinese extractive industry emissions in the context of global mineral demand and cycling. As of 2020, GHG emissions from the global extractive industry had reached 7.7 billion tons of CO2 equivalents (CO2e), accounting for approximately 15.0% of the global anthropogenic GHG emissions (excluding GHG emissions from land use, land-use change, and forestry activities (LULUCF), with China being the largest emitter, accounting for 3.5% of global emissions. Extractive industry GHG emissions are projected to peak by 2030 or even earlier to achieve low-carbon peak targets. The most critical pathway for reducing GHG emissions in the extractive industry is to control emissions from coal mining. Therefore, reducing methane emissions from mining and washing coal (MWC) should be prioritized.

Na+ Binding and Transport: Insights from Light-Driven Na+-Pumping Rhodopsin.

Na+ plays a vital role in numerous physiological processes across humans and animals, necessitating a comprehensive understanding of Na+ transmembrane transport. Among the various Na+ pumps and channels, light-driven Na+-pumping rhodopsin (NaR) has emerged as a noteworthy model in this field. This review offers a concise overview of the structural and functional studies conducted on NaR, encompassing ground/intermediate-state structures and photocycle kinetics. The primary focus lies in addressing key inquiries: (1) unraveling the translocation pathway of Na+; (2) examining the role of structural changes within the photocycle, particularly in the O state, in facilitating Na+ transport; and (3) investigating the timing of Na+ uptake/release. By delving into these unresolved issues and existing debates, this review aims to shed light on the future direction of Na+ pump research.

Structural Evolution and Electronic Properties of Selenium-Doped Boron Clusters SeBn0/- (n = 3-16).

A theoretical research of structural evolution, electronic properties, and photoelectron spectra of selenium-doped boron clusters SeBn0/- (n = 3-16) is performed using particle swarm optimization (CALYPSO) software in combination with density functional theory calculations. The lowest energy structures of SeBn0/- (n = 3-16) clusters tend to form quasi-planar or planar structures. Some selenium-doped boron clusters keep a skeleton of the corresponding pure boron clusters; however, the addition of a Se atom modified and improved some of the pure boron cluster structures. In particular, the Se atoms of SeB7-, SeB8-, SeB10-, and SeB12- are connected to the pure quasi-planar B7-, B8-, B10-, and B12- clusters, which leads to planar SeB7-, SeB8-, SeB10-, and SeB12-, respectively. Interestingly, the lowest energy structure of SeB9- is a three-dimensional mushroom-shaped structure, and the SeB9- cluster displays the largest HOMO-LUMO gap of 5.08 eV, which shows the superior chemical stability. Adaptive natural density partitioning (AdNDP) bonding analysis reveals that SeB8 is doubly aromatic, with 6 delocalized π electrons and 6 delocalized σ electrons, whereas SeB9- is doubly antiaromatic, with 4 delocalized π electrons and 12 delocalized σ electrons. Similarly, quasi-planar SeB12 is doubly aromatic, with 6 delocalized π electrons and 14 delocalized σ electrons. The electron localization function (ELF) analysis shows that SeBn0/- (n = 3-16) clusters have different local electron delocalization and whole electron delocalization effects. The simulated photoelectron spectra of SeBn- (n = 3-16) have different characteristic bands that can identify and confirm SeBn- (n = 3-16) combined with future experimental photoelectron spectra. Our research enriches the geometrical structures of small doped boron clusters and can offer insight for boron-based nanomaterials.