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1.
Pharmacol Res ; 175: 106020, 2022 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-34896249

RESUMO

Obesity associated with low-grade chronic inflammation and intestinal dysbiosis is considered as a worldwide public health crisis. In the meanwhile, different probiotics have demonstrated beneficial effects on this condition, thus increasing the interest in the development of probiotic treatments. In this context, the aim of this study is to investigate the anti-obesity effects of potential probiotic Lactobacillus acidophilus isolated from the porcine gut. Then, it is found that L. acidophilus reduces body weight, fat mass, inflammation and insulin resistance in mice fed with a high-fat diet (HFD), accompanied by activation in brown adipose tissue (BAT) as well as improvements of energy, glucose and lipid metabolism. Besides, our data indicate that L. acidophilus not only reverses HFD-induced gut dysbiosis, as indicated by the decreased Firmicutes-to-Bacteroidetes ratios and endotoxin bearing Gram-negative bacteria levels, but also maintains intestinal barrier integrity, reduces metabolic endotoxemia, and inhibits the TLR4 / NF- κB signaling pathway. In addition, the results of microbiome phenotype prediction by BugBase and bacterial functional potential prediction using PICRUSt show that L. acidophilus treatment improves the gut microbiota functions involving metabolism, immune response, and pathopoiesia. Furthermore, the anti-obesity effect is transmissible via horizontal faeces transfer from L. acidophilus-treated mice to HFD-fed mice. According to our data, it is seen that L. acidophilus could be a good candidate for probiotic of ameliorating obesity and associated diseases such as hyperlipidemia, nonalcoholic fatty liver diseases, and insulin resistance through its anti-inflammatory properties and alleviation of endothelial dysfunction and gut dysbiosis.

2.
Phys Chem Chem Phys ; 23(33): 18221-18226, 2021 Sep 07.
Artigo em Inglês | MEDLINE | ID: mdl-34612285

RESUMO

In general, hydrostatic pressure can suppress electrical polarization, instead of creating and/or enhancing polarization like strain engineering. Here, a combination of first-principles calculations and CALYPSO crystal structures prediction is used to point out that hydrostatic pressure applied on antiperovskite MgCNi3 can stabilize polarization with metallicity, and thus a polar metal can exist under high pressure. Strikingly, the metallic polar phase of MgCNi3 exhibits an original linear-cubic coupling between polar and nonpolar modes, resulting in an asymmetrical double-well when the polarization is switched. Moreover, another novel phase of MgCNi3 under high pressure possesses an enhanced hardness stemming from a robust s-s electrons interaction of an unexpected C-C bond, rather than typical sp3 orbital hybridization. These discoveries open new routes to design superhard materials and polar metals.

3.
J Phys Chem Lett ; 12(35): 8453-8459, 2021 Sep 09.
Artigo em Inglês | MEDLINE | ID: mdl-34448584

RESUMO

We perform a first-principles study and identify two intriguing ferromagnets, hollow-Fe8N (H-Fe8N) and bridge-Fe8N (B-Fe8N) monolayers, by extensive structural searches. Both H-Fe8N and B-Fe8N nanosheets are buckled triangular lattices with a similar motif, but they are distinguishable by the positions of N atoms. The magnetic and electronic properties show that H-Fe8N is a low-spin ferromagnet; in contrast, B-Fe8N is a high-spin ferromagnet, which originates from the 3d orbital splitting of the Fe atom due to the low/high symmetric crystal field. Surprisingly, two stable Fe8N monolayers can be transferred to each other by N atom diffusion from the bridge position to the hollow position with the migration energy barrier of 1.5 eV. The energy barrier is affected by introduced Fe defects and rare earth metal dopants. These findings introduce a new tactic to regulate the 2D Fe-nitride monolayers at the atomic scale.

4.
J Phys Chem A ; 125(19): 4126-4132, 2021 May 20.
Artigo em Inglês | MEDLINE | ID: mdl-33961432

RESUMO

Since the discovery of metal-doped boron clusters attracted great significance to create a new class of materials, research interests have been directed to chemical bonding and structural evolution of lanthanide boride clusters. Here, we perform an extensive ground-state structure search for the CeBn and CeBn- clusters in the size range from 9 to 18 using the Crystal structure AnaLYsis by Particle Swarm Optimization method and density functional theory optimization. It is found that the ground-state structures in both neutral and anionic series possess half-sandwich geometry. The host boron moiety in neutral series has a tendency to form borophene-like geometry. The pentagonal and hexagonal holes are more common in the larger anionic CeBn- series. The theoretical photoelectron spectroscopy has been simulated by applying time-dependent density functional theory calculations. The neutral CeB14 cluster is identified as a magic cluster on the basis of its robust relative stability with respect to its neighbors. Electronic structure and chemical bonding analyses reveal that the CeB14 cluster possesses a large HOMO-LUMO gap and enhanced stability with strong delocalized π and δ bonding via interactions between the Ce 5d- and B 2p-AOs.

5.
Phys Chem Chem Phys ; 23(3): 2166-2178, 2021 Jan 28.
Artigo em Inglês | MEDLINE | ID: mdl-33438692

RESUMO

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of triple-zeta quality. It was found that the coalescence may proceed without an energy barrier and that the geometrical structures of the resulting clusters depend strongly on the mutual orientations of the initial moieties. The dissociation of N2 is energetically favorable on Fe16, and the nitrogen atoms share the same Fe atom in the lowest energy state of the Fe16N2 species. The attachment of two nitrogen atoms leads to a decrease in the total spin magnetic moment of the ground-state Fe16 host by 6 µB due to the peculiarities of chemical bonding in the magnetic clusters. In order to gain insight into the dependence of properties on charge and to estimate the bonding energies of both N atoms, we performed optimizations of Fe16N and the singly charged ions of both Fe16N2 and Fe16N. It was found that the electronic properties of the Fe16N2 cluster, such as electron affinity and ionization energy, do not appreciably depend on the attachment of nitrogen atoms but that the average binding energy per atom changes significantly. The lowering in total energy due to the attachment of two N atoms was found to be nearly independent of charge. The IR and Raman spectra were simulated for Fe16N2 and its ions, and it was found that the positions of the most intense peaks in the IR spectra strongly depend on charge and therefore present fingerprints of the charged states. The chemical bonding in the ground-state Fe16N20,±1 species was described in terms of the localized molecular orbitals.

6.
J Phys Chem A ; 124(44): 9187-9193, 2020 Nov 05.
Artigo em Inglês | MEDLINE | ID: mdl-33085487

RESUMO

Transition metal-doped electronic deficiency boron clusters have led to a vast variety of electronic bonding properties in chemistry and materials science. We have determined the ground state structures of PdBn0/- (n = 10-20) clusters by performing CALYPSO search and density functional theory (DFT) optimization. The identified lowest energy structures for both neutral and anionic Pd-doped boron clusters follow the structure evolution from two dimensional (2D) planar configurations to 3D distorted Pd-centered drum-like or tubular structures. Photoelectron spectra are simulated by time-dependent DFT theoretical calculations, which is a powerful method to validate our obtained ground-state structures. More interestingly, two "magic" number clusters, PdB12 and PdB16, are found with enhanced stability in the middle size regime studied. Subsequently, molecular orbital and adaptive natural density partitioning analyses reveal that the high stability of the PdB16 cluster originates from doubly σ π aromatic and bonding interactions of d-type atomic orbitals of the Pd atom with tubular B16 units. The tubular C8v PdB16 cluster, with robust relative stability, is an ideal embryo for forming finite and infinite nanotube nanomaterials.

7.
J Phys Chem Lett ; 11(22): 9643-9648, 2020 Nov 19.
Artigo em Inglês | MEDLINE | ID: mdl-33125245

RESUMO

Low-dimensional materials with high stabilities and outstanding mechanical properties are essential for next generation microelectromechanical systems (MEMS). The successful synthesis of two-dimensional (2D) tungsten nitride makes it a promising candidate for the MEMS application. Here, we have confirmed the existence of experimentally synthesized W2N3 and predicted three additional new 2D monolayer tungsten nitrides: WN2, WN4, and W3N based on extensively structural searches by CALYPSO method and first-principle calculations. The calculations indicate that the nitrogen-rich WN4 monolayer possesses large in-plane negative Poisson ratios attributed to the 4-fold-coordinated WN4 νx = -0.103 and νy = -0.113, which are tetrahedron combined with the strong coupling between the 2p orbitals of N and 5d orbitals of W. Our findings not only enrich the family of 2D transition metal nitrides with excellent mechanical properties but also open avenues for design and synthesis of other novel 2D layered materials.

8.
Phys Chem Chem Phys ; 22(37): 21074-21082, 2020 Sep 30.
Artigo em Inglês | MEDLINE | ID: mdl-32940295

RESUMO

Neodymium ion (Nd3+)-doped yttrium lithium fluoride (LiYF4, YLF) laser crystals have shown significant prospects as excellent laser materials in many kinds of solid-state laser systems. However, the origins of the detailed information of their local structure and luminescence evolution are still poorly understood. Herein, we use an unbiased CALYPSO structure searching technique and density functional theory to study the local structure of Nd3+-doped YLF. Our results reveal a new stable phase with the P4[combining macron] (No. 81) space group for Nd3+-doped YLF, indicating that the host Y3+ ion site was naturally occupied by the Nd3+ ion impurity. On the basis of our newly developed WEPMD method, we adopt a specific type of orthogonal correlation crystal field to obtain a new set of crystal-field parameters as well as 182 complete Stark energy levels. Many absorption and emission lines for Nd3+-doped YLF are calculated and discussed based on Judd-Ofelt theory, and our results indicate that some of the observed absorption and emission lines are perfectly reproduced by our theoretical calculations. Additionally, we predict several promising transition lines in the visible and near-infrared spectral regions, including the electronic dipole emission lines 4F5/2 → 4I9/2 at 808 nm and 2H9/2 → 4I9/2 at 799 nm, as well as the magnetic dipole emission lines 4F3/2(27) → 4I11/2(6) at 1047 nm and 4F3/2(27) → 4I11/2(8) at 1052 nm. These transition channels indicate that Nd3+-doped YLF laser crystals have greatly promising laser actions for serving as a solid-state laser material.

9.
Phys Chem Chem Phys ; 22(9): 5018-5023, 2020 Mar 04.
Artigo em Inglês | MEDLINE | ID: mdl-32073074

RESUMO

As a member of the refractory metal carbide family of materials, TaC is a promising candidate for ultra-high temperature ceramics (UHTC) with desirable mechanical strength. TaC sample quality and therefore mechanical properties are strongly dependent on synthesis method, and atomistic origins of mechanical failure are difficult to assign. Here, we have successfully synthesized high quality densified TaC samples at 5.5 GPa and 1400 °C using the high pressure and high temperature (HPHT) sintering method, with Vickers hardness determined to be 20.9 GPa. First-principles calculations based on the recently developed strain-stress method show that the ideal indentation strength of TaC is about 23.3 GPa in the (11[combining macron]0)[001] direction, in excellent agreement with experimental results. The detailed indentation shear deformation analysis and structural snapshots from the calculations indicate that the slip dislocations of TaC layers are the main structural deformation mode during the Vickers indentation process, and that the strong directional Ta-C bonds are responsible for the high mechanical strength of TaC. HPHT synthesis is shown to produce TaC samples with superior strength, and together with accurate first-principles calculations offers crucial insights for rational design and synthesis of novel and advanced UHTC materials.

10.
Sci Rep ; 10(1): 1642, 2020 Feb 03.
Artigo em Inglês | MEDLINE | ID: mdl-32015360

RESUMO

It will get entirely unusual derivatives with gratifying chemical bonding schemes for boron clusters by doping with lithium, the lightest alkalis. The geometric structures and electronic properties of the LiBn0/- (n = 10-20) clusters have been studied through Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) structural search approach along with the density functional theory (DFT) calculations. The low-lying candidates of LiBn0/- (n = 10-20) are reoptimized at the B3LYP functional in conjunction with 6-311 + G(d) basis set. Three forms of geometric configurations are identified for the ground-state structures of LiBn0/- clusters: half-sandwich-type, quasi-planar and drum-type structures. The photoelectron spectra (PES) of the LiBn- clusters have been calculated through time-dependent density functional theory (TD-DFT). A promising LiB13 with tetrahedral-typed B13 ligand half-surround cluster and robust stability is uncovered. The molecular orbital and adaptive natural density partitioning (AdNDP) analysis show that B-B bonds in the B13 moiety combined with the interaction between the B13 shell and Li atom stabilize the C2v LiB13 cluster. Our results advance the fundamental understanding about the alkali metal doped boron clusters.

11.
Inorg Chem ; 59(2): 1211-1217, 2020 Jan 21.
Artigo em Inglês | MEDLINE | ID: mdl-31814395

RESUMO

The absorption and emission transitions of Tm3+-doped LiYF4 have been extensively investigated due to the excellent properties and enormous applications of these materials as laser materials. However, the challenging issues regarding the local structure and luminescence mechanism have not been conclusively established to date. To address these challenges, the CALYPSO structure search method is employed, and the results first reveal the ground-state structure of Tm3+-doped LiYF4, which crystallizes in the space group P4̅ (No. 81) of the tetragonal system. The Y3+ ions are replaced by Tm3+ ions, forming a local configuration of [TmF8]5-. Furthermore, the complete Stark energy levels of Tm3+-doped LiYF4 are predicted by using our newly developed WEPMD method, which provides preliminary preparation for further spectral exploration. Judd-Ofelt analysis is performed to evaluate the electric dipole transition intensities. Two prominent transitions, 3H5 → 3H6 (1223 nm) and 3H4 → 3H6 (801 nm), are predicted to be good candidates for near-infrared lasers. This study not only is useful for determining the luminescence properties of Tm3+-doped LiYF4 but also offers an effective way to search for other rare-earth-doped lasing crystals for the future design of lasing materials.

12.
Sci Rep ; 9(1): 14367, 2019 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-31591442

RESUMO

Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-energy structures of BeBn0/- (n = 10-20) clusters by utilizing CALYPSO searching program and DFT optimization. The results indicated that most ground states of clusters prefer plane or quasi-plane structures by doped Be atom. A novel unexpected fascinating planar BeB16- cluster with C2v symmetry is uncovered which possesses robust relative stability. Furthermore, planar BeB16- offers a possibility to construct metallo-borophene nano-materials. Molecular orbital and chemical bonding analysis reveal the peculiarities of BeB16- cluster brings forth the aromaticity and the strong interaction of B-B σ-bonds in boron network.

13.
J Phys Condens Matter ; 31(50): 505406, 2019 12 18.
Artigo em Inglês | MEDLINE | ID: mdl-31491779

RESUMO

We perform the first-principles calculations combined with the particle swarm optimization algorithm to investigate the high-pressure phase diagrams of Na[Formula: see text]F3 ([Formula: see text] = Mn, Ni, Zn). Two reconstructive phase transitions are predicted from Pv-[Formula: see text] to pPv-[Formula: see text] at about 9 GPa and pPv-[Formula: see text] to ppPv-[Formula: see text] at around 26 GPa for NaZnF3. That is not the case for NaMnF3-a direct transition (reconstructive transition in nature but with the same Pnma space group) from Pv-[Formula: see text] to ppPv-[Formula: see text] phase around 12 GPa. Strikingly, our simulated results manifest that a disproportionation phase of NaZnF3 post-perovskite is uncovered along the way, which provides a successful explanation for the observed results in experiment. Additionally, the mechanical and thermal properties, especially the dynamical property, of the four NaZnF3 phases have also been studied. Here, we reveal the obvious softening of [Formula: see text]-wave velocity and bulk sound speed in pPv-[Formula: see text]-to-ppPv-[Formula: see text] transition, which may result in the discontinuity of seismic waves propagation through the Earth's interior.

14.
J Phys Condens Matter ; 31(48): 485302, 2019 Dec 04.
Artigo em Inglês | MEDLINE | ID: mdl-31412328

RESUMO

Doping of boron-based materials with transition metal atoms allows one to tune or modify the properties and structure of the materials. In this work, an extensive search for the global minima on potential energy surfaces of ScB n and ScB[Formula: see text] clusters has been performed using the CALYPSO method. The structural evolution of scandium doped boron clusters of this range is found to proceed in three steps; namely, the formation of half-sandwich type structures is followed by the formation of drum-like structures with the Sc atom located at the center and terminates with the cage-like structures. It is also found that highly symmetrical geometric structures are more common for the smaller size range of [Formula: see text]. The neutral ScB13 cluster is identified as magic on the basis of an analysis of relative stabilities in the ScB n series. Our analysis of chemical bonding has shown that the stability of this cluster is mainly due to the formation of several delocalized [Formula: see text]-bonding molecular orbitals composed of Sc 3d and B 2s atomic orbitals. These bonds appear to be responsible for the enhanced stability of ScB13 with respect to other Sc-doped boron clusters.

15.
Phys Chem Chem Phys ; 20(48): 30376-30383, 2018 Dec 12.
Artigo em Inglês | MEDLINE | ID: mdl-30489588

RESUMO

Modification of properties of boron nanoparticles by doping with transition metals presents a challenging problem because the number of isomers of both doped and un-doped nanoparticles rapidly increases with the nanoparticle size. Here, we perform a study of neutral and anionic Ru-doped boron clusters RuBn (n = 9-20) using the unbiased CALYPSO structural search method in combination with density functional theory calculations. Our results show that the neutral RuB9 cluster possesses a perfect planar wheel-like geometrical structure, whereas the RuBn clusters prefer structures of the half-sandwich type in the range of 10 ≤ n ≤ 14, drum-like type in the range of 15 ≤ n ≤ 18 and cage-like structures for larger n values. The geometrical structures of the lowest total energy states of the RuBn- anions are similar to those of the corresponding neutrals, except for RuB10-, RuB11-, RuB14-, RuB15- and RuB20-. The neutral RuB12 and RuB14 clusters are found to exhibit enhanced stability with respect to the rest of the RuBn clusters due to the delocalized bonding between the Ru atom and the boron host.

16.
Phys Chem Chem Phys ; 20(36): 23740-23746, 2018 Sep 19.
Artigo em Inglês | MEDLINE | ID: mdl-30198528

RESUMO

As an extension of boron based materials, transition-metal doped boron clusters deserve interest in controlling size-dependent structural and electronic properties. Herein, using the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method and density functional theory (DFT) calculations, we have performed a global search for the lowest-energy structures of ZrBQn (Q = 0, -1) clusters with n = 10-20. The results show that the ground-state structures of the obtained clusters feature a distinctive structural evolution pattern, from half-sandwich bowl to distorted drum-like and then to Zr-centered distorted tubular motifs. For the sake of validating the current ground-state structures, photoelectron spectra are predicted from time-dependent DFT calculations. More interestingly, the neutral and anionic ZrB12 clusters are found to possess enhanced stability in the size regime studied here. The stability of the closed shell half-sandwich ZrB12 cluster is analyzed by intrinsic bond orbital (IBO) and Adaptive Natural Density Partitioning (AdNDP) methods, which indicates that the stability mechanism is caused by the dopant Zr atom breaking the boron bowl's triangle B3 unit to form a quasi-linear B3 unit in B12 and strengthen both the interaction of the B-B σ-bonds and the Zr-B π-bonds.

17.
Inorg Chem ; 57(8): 4563-4570, 2018 Apr 16.
Artigo em Inglês | MEDLINE | ID: mdl-29582999

RESUMO

Due to its unusual optical properties, neodymium ion (Nd3+)-doped bismuth silicate (Bi4Si3O12, BSO) is widely used for its excellent medium laser amplification in physics, chemistry, biomedicine, and other research fields. Although the spectral transitions and luminescent mechanisms of Nd3+-doped BSO have been investigated experimentally, theoretical research is severely limited due to the lack of detailed information about the microstructure and the doping site of Nd3+-doped BSO, as well as the electric and magnetic dipole transition mechanisms. Herein, we systematically study the microstructure and doping site of Nd3+-doped BSO using an unbiased CALYPSO structure search method in conjunction with first-principles calculations. The result indicates that the Nd3+ ion impurity occupies the host Bi3+ ion site with trigonal symmetry, forming a unique semiconducting phase. Based on our newly developed WEPMD method, the electric dipole and magnetic dipole transition lines, including a large number of absorption and emission lines, in the region of visible and near-infrared spectra of Nd3+-doped BSO are calculated. It is found that the 4G5/2 → 4I9/2, 2H9/2 → 4I9/2, and 4F3/2 → 4I11/2 channels are promising laser actions of Nd3+-doped BSO. These findings indicate that Nd3+-doped BSO crystals can serve as a promising multifunctional material for optical laser devices.

18.
Phys Chem Chem Phys ; 19(37): 25289-25297, 2017 Sep 27.
Artigo em Inglês | MEDLINE | ID: mdl-28796272

RESUMO

New hypervalent molecules have emerged from a systematic exploration of the structure and bonding of MnC (M = Li, Na, K, Rb and Cs; n = 1-8) clusters via an unbiased CALYPSO structure investigation combined with density functional theory. The global minimum structures are obtained at the B3LYP/6-311+G* and CCSD(T)/6-311+G* levels of theory. The observed growth behavior clearly indicates that the ground state of MnC (M = Li, Na, K, Rb and Cs; n = 1-8) is transformed from a planar to a three-dimensional (3D) structure at n = 4. A maximum of six alkali atoms can be bound atomically to a carbon atom. The determination of the averaged binding energies Eb(n), fragmentation energies ΔE(n) and HOMO-LUMO energy gaps unambiguously supports the stability of M6C. This indicated conclusively that 6 is a magic Li-coordination number for C. The nature of bonding is further investigated by an insightful analysis of the highest occupied molecular orbital (HOMO) and the topology of chemical bonds for the most stable clusters. In the final step, electron localization functions (ELF) and density of states (DOS) are determined in order to consolidate the acquired information on the studied electronic structures.

19.
Materials (Basel) ; 10(8)2017 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-28809794

RESUMO

The structural, electronic and magnetic properties of Cu4M (M = Sc-Ni) clusters have been studied by using density functional theory, together with an unbiased CALYPSO structure searching method. Geometry optimizations indicate that M atoms in the ground state Cu4M clusters favor the most highly coordinated position. The geometry of Cu4M clusters is similar to that of the Cu5 cluster. The infrared spectra, Raman spectra and photoelectron spectra are predicted and can be used to identify the ground state in the future. The relative stability and chemical activity are investigated by means of the averaged binding energy, dissociation energy and energy level gap. It is found that the dopant atoms except for Cr and Mn can enhance the stability of the host cluster. The chemical activity of all Cu4M clusters is lower than that of Cu5 cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu4M cluster mainly come from M atom and vary from 1 to 5 µB by substituting a Cu atom in Cu5 cluster with different transition-metal atoms.

20.
ACS Appl Mater Interfaces ; 9(31): 26169-26176, 2017 Aug 09.
Artigo em Inglês | MEDLINE | ID: mdl-28707468

RESUMO

On the basis of a combination of the particle-swarm optimization technique and density functional theory (DFT), we explore the crystal structures of MgH2, NbH2, and MgNbH2 under high pressure. The enthalpy-pressure (H-P) diagrams indicate that the structural transition sequence of MgH2 is α → γ → δ → ε → ζ and that NbH2 transforms from the Fm3̅m phase to the Pnma phase at 47.80 GPa. However, MgNbH2 is unstable when the pressure is too low or too high. Two novel MgNbH2 structures, the hexagonal P6̅m2 phase and the orthorhombic Cmcm phase, are discovered, which are stable in the pressure ranges of 13.24-128.27 GPa and 128.27-186.77 GPa, respectively. The P6̅m2 phase of MgNbH2 consists of alternate layers of polymetric NbH6 and MgH6 triangular prisms, while the Cmcm phase contains distorted MgH6 trigonal prisms. The calculated elastic constants and phonon dispersions confirm that both phases are mechanically and dynamically stable. The analyses of density of states (DOS), electron localization function (ELF), and Bader charge demonstrate that a combination of ionic and metallic bonds exist in both P6̅m2 and Cmcm phases. We hope the newly predicted magnesium niobium dihydrides with desirable electronic properties will promote future experimental and theoretical studies on mixed main group-transition metal hydrides.

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