The miR396-GRFs Module Mediates the Prevention of Photo-oxidative Damage by Brassinosteroids during Seedling De-Etiolation in Arabidopsis.

The switch from dark- to light-mediated development is critical for the survival and growth of seedlings, but the underlying regulatory mechanisms are incomplete. Here, we show that the steroids phytohormone brassinosteroids play crucial roles during this developmental transition by regulating chlorophyll biosynthesis to promote greening of etiolated seedlings upon light exposure. Etiolated seedlings of the brassinosteroids-deficient det2-1 (de-etiolated2) mutant accumulated excess protochlorophyllide, resulting in photo-oxidative damage upon exposure to light. Conversely, the gain-of-function mutant bzr1-1D (brassinazole-resistant 1-1D) suppressed the protochlorophyllide accumulation of det2-1, thereby promoting greening of etiolated seedlings. Genetic analysis indicated that phytochrome-interacting factors (PIFs) were required for BZR1-mediated seedling greening. Furthermore, we reveal that GROWTH REGULATING FACTOR 7 (GRF7) and GRF8 are induced by BZR1 and PIF4 to repress chlorophyll biosynthesis and promote seedling greening. Suppression of GRFs function by overexpressing microRNA396a caused an accumulation of protochlorophyllide in the dark and severe photobleaching upon light exposure. Additionally, BZR1, PIF4, and GRF7 interact with each other and precisely regulate the expression of chlorophyll biosynthetic genes. Our findings reveal an essential role for BRs in promoting seedling development and survival during the initial emergence of seedlings from subterranean darkness into sunlight.

Ponder: Enabling Balloon-Borne Based Solar Unmanned Aerial Vehicle's Take Off Diagnosis under Little Data.

Balloon-borne based solar unmanned aerial vehicle (short for BS-UAV) has been researched prevalently due to the promising application area of near-space (i.e., 20-100 km above the ground) and the advantages of taking off. However, BS-UAV encounters serious fault in its taking off phase. The fault in taking off hinders the development of BS-UAV and causes great loss to human property. Thus, timely diagnosing the running state of BS-UAV in taking off phase is of great importance. Unfortunately, due to lack of fault data in the taking off phase, timely diagnosing the running state becomes a key challenge. In this paper, we propose Ponder to diagnose the running state of BS-UAV in the taking off phase. The key idea of Ponder is to take full advantage of existing data and complement fault data first and then diagnose current states. First, we compress existing data into a low-dimensional space. Then, we cluster the low-dimensional data into normal and outlier clusters. Third, we generate fault data with different aggression at different clusters. Finally, we diagnose fault state for each sampling at the taking off phase. With three datasets collected on real-world flying at different times, we show that Ponder outperforms existing diagnosing methods. In addition, we demonstrate Ponder's effectiveness over time. We also show the comparable overhead.

BZR1 Physically Interacts with SPL9 to Regulate the Vegetative Phase Change and Cell Elongation in Arabidopsis.

As sessile organisms, the precise development phase transitions are very important for the success of plant adaptability, survival and reproduction. The transition from juvenile to the adult phase-referred to as the vegetative phase change-is significantly influenced by numbers of endogenous and environmental signals. Here, we showed that brassinosteroid (BR), a major growth-promoting steroid hormone, positively regulates the vegetative phase change in Arabidopsis thaliana. The BR-deficient mutant det2-1 and BR-insensitive mutant bri1-301 displayed the increased ratio of leaf width to length and reduced blade base angle. The plant specific transcription factors SQUAMOSA PROMOTER BINDING PROTEIN-LIKE (SPL) are key masters for the vegetative phase transition in plants. The expression levels of SPL9, SPL10 and SPL15 were significantly induced by BR treatment, but reduced in bri1-116 mutant compared to wild-type plants. The gain-of-function pSPL9:rSPL9 transgenic plants displayed the BR hypersensitivity on hypocotyl elongation and partially suppressed the delayed vegetative phase change of det2-1 and bri1-301. Furthermore, we showed that BRASSINAZOLE-RESISTANT 1 (BZR1), the master transcription factor of BR signaling pathway, interacted with SPL9 to cooperatively regulate the expression of downstream genes. Our findings reveal an important role for BRs in promoting vegetative phase transition through regulating the activity of SPL9 at transcriptional and post-transcriptional levels.

Redox-Responsive Biomimetic Polymeric Micelle for Simultaneous Anticancer Drug Delivery and Aggregation-Induced Emission Active Imaging.

Intelligent polymeric micelles have been developed as potential nanoplatforms for efficient drug delivery and diagnosis. Herein, we successfully prepared redox-sensitive polymeric micelles combined aggregation-induced emission (AIE) imaging as an outstanding anticancer drug carrier system for simultaneous chemotherapy and bioimaging. The amphiphilic copolymer TPE-SS-PLAsp- b-PMPC could self-assemble into spherical micelles, and these biomimetic micelles exhibited great biocompatibility and remarkable ability in antiprotein adsorption, showing great potential for biomedical application. Anticancer drug doxorubicin (DOX) could be encapsulated during the self-assembly process, and these drug-loaded micelles showed intelligent drug release and improved antitumor efficacy due to the quick disassembly in response to high levels of glutathione (GSH) in the environment. Moreover, the intracellular DOX release could be traced through the fluorescent imaging of these AIE micelles. As expected, the in vivo antitumor study exhibited that these DOX-carried micelles showed better antitumor efficacy and less adverse effects than that of free DOX. These results strongly indicated that this smart biomimetic micelle system would be a prominent candidate for chemotherapy and bioimaging.

Accurate Density Prediction of Sesquiterpenoid HEDFs and the Multiproperty Computing Server SesquiterPre.

Accurate and rapid evaluation of density is crucial for evaluating the packing and combustion characteristics of high-energy-density fuels (HEDFs). This parameter is pivotal in the selection of high-performance HEDFs. Our study leveraged a polycyclic compound density data set and quantum chemical (QC) descriptors to establish a correlation with the target properties using the XGBoost algorithm. We utilized a recursive feature elimination method to simplify the model and developed a concise and interpretable density prediction model incorporating only six QC descriptors. The model demonstrated robust performance, achieving coefficients of determination (R 2) of 0.967 and 0.971 for internal and external test sets, respectively, and root-mean-square errors (RMSE) of 0.031 and 0.027 g/cm3, respectively. Compared to the other two mainstream methods, the marginal discrepancy between the predicted and actual molecular densities underscores the model's superior predictive ability and more usefulness for energy density calculation. Furthermore, we developed a web server (SesquiterPre, https://sespre.cmdrg.com/#/) that can simultaneously calculate the density, enthalpy of combustion, and energy density of sesquiterpenoid HEDFs, which greatly facilitates the use of researchers and is of great significance for accelerating the design and screening of novel sesquiterpenoid HEDFs.

Comparative Analysis of Circadian Transcriptomes Reveals Circadian Characteristics between Arabidopsis and Soybean.

The circadian clock, an endogenous timing system, exists in nearly all organisms on Earth. The plant circadian clock has been found to be intricately linked with various essential biological activities. Extensive studies of the plant circadian clock have yielded valuable applications. However, the distinctions of circadian clocks in two important plant species, Arabidopsis thaliana and Glycine max (soybean), remain largely unexplored. This study endeavors to address this gap by conducting a comprehensive comparison of the circadian transcriptome profiles of Arabidopsis and soybean to uncover their distinct circadian characteristics. Utilizing non-linear regression fitting (COS) integrated with weights, we identified circadian rhythmic genes within both organisms. Through an in-depth exploration of circadian parameters, we unveiled notable differences between Arabidopsis and soybean. Furthermore, our analysis of core circadian clock genes shed light on the distinctions in central oscillators between these two species. Additionally, we observed that the homologous genes of Arabidopsis circadian clock genes in soybean exert a significant influence on the regulation of flowering and maturity of soybean. This phenomenon appears to stem from shifts in circadian parameters within soybean genes. These findings highlight contrasting biological activities under circadian regulation in Arabidopsis and soybean. This study not only underscores the distinctive attributes of these species, but also offers valuable insights for further scrutiny into the soybean circadian clock and its potential applications.

Molecular Dynamics Study on the Reaction of RDX Molecule with Si Substrate.

RDX is widely used in various explosion situations, and there are many studies on its detonation performance, safety, preparation, etc. Research on preparation of ß-RDX is mainly conducted by experiments. In recent years, part of the research points to the use of substrate as a medium to produce ß-RDX faster. Based on this guidance, our work aims to theoretically solve the physical and chemical processes that RDX may experience in the production process through numerical simulation. In this work, molecular dynamics simulation is set up for the interaction between RDX and a Si clean surface and a Si hydroxyl saturated surface separately, and a higher precision simulation is set up to verify the reliability of the results. NCI analysis is also used to guess the possible phase transition mechanism in the simulation results. In the simulation process, a 7 × 7 Si clean surface, a 3 × 3 Si clean surface, and a 7 × 7 Si-OH surface are set, and each surface adsorbs one α-RDX. The semiempirical Gfn1-xtb method is used for the 7 × 7 surface, and the DFT method is used for the 3 × 3 surface. The calculation results confirmed by high-precision results show that RDX molecules will react with the dangling bonds on the Si surface. Three conformations of RDX were found on the hydroxyl saturated surface of Si. The isosurface generated by the NCI method is used to analyze the reasons for the formation of these conformations.

Cortical atrophy is associated with cognitive impairment in Parkinson's disease: a combined analysis of cortical thickness and functional connectivity.

We aimed to perform a combined analysis of cortical thickness and functional connectivity to explore their association with cognitive impairment in Parkinson's disease (PD). A total of 53 PD and 15 healthy control subjects were enrolled. PD patients were divided into PD with normal cognition (PD-NC, n = 25), PD with mild cognitive impairment (PD-MCI, n = 11), and PD with dementia (PDD, n = 17). In some analyses, the PD-MCI and PDD groups were aggregated to represent "PD patients with cognitive impairment". Cognitive status was assessed with the Mini-Mental State Examination (MMSE). Anatomical magnetic resonance imaging and resting-state functional connectivity analysis were performed in all subjects. First, surface-based morphometry measurements of cortical thickness and voxels with cortical thickness reduction were detected. Then, regions showing reduced thickness were analyzed for changes in resting-state functional connectivity in PD involving cognitive impairment. Our results showed that, compared with PD-NC, patients with cognitive impairment showed decreased cortical thickness in the left superior temporal, left lingual, right insula, and right fusiform regions. PD-MCI patients showed these alterations in the right lingual region. Widespread cortical thinning was detected in PDD subjects, including the left superior temporal, left fusiform, right insula, and right fusiform areas. We found that cortical thinning in the left superior temporal, left fusiform, and right temporal pole regions positively correlated with MMSE score. In the resting-state functional connectivity analysis, we found a decrease in functional connectivity between the cortical atrophic brain areas mentioned above and cognition-related brain networks, as well as an increase in functional connectivity between those region and the cerebellum. Alterations in cortical thickness may result in a dysfunction of resting-state functional connectivity, contributing to cognitive decline in patients with PD. However, it is more probable that the relation between structure and FC would be bidirectional,and needs more research to explore in PD cognitve decline.

Abnormal cortical atrophy and functional connectivity are associated with depression in Parkinson's disease.

Objective: This study aimed to investigate the association of altered cortical thickness and functional connectivity (FC) with depression in Parkinson's disease (PD). Materials and methods: A total of 26 non-depressed PD patients (PD-ND), 30 PD patients with minor depression (PD-MnD), 32 PD patients with major depression (PD-MDD), and 30 healthy controls (HC) were enrolled. Differences in cortical thickness among the four groups were assessed, and the results were used to analyze FC differences in regions of cortical atrophy. Binary logistic regression and receiver operating characteristic (ROC) curve analyses were also performed to identify clinical features and neuroimaging biomarkers that might help in the prediction of PD-MDD. Results: Patients with PD-MDD showed decreased cortical thickness compared to patients with PD-ND in the left superior temporal and right rostral middle frontal gyri (RMFG), as well as weak FC between the left superior temporal gyrus and right cerebellum posterior lobe and between right RMFG and right inferior frontal gyrus and insula. The combination of cortical thickness, FC, and basic clinical features showed strong potential for predicting PD-MDD based on the area under the ROC curve (0.927, 95% CI 0.854-0.999, p < 0.001). Conclusion: Patients with PD-MDD show extensive cortical atrophy and FC alterations, suggesting that cortical thickness and FC may be neuroimaging-based diagnostic biomarkers for PD-MDD.

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size.

Bimetallic clusters have aroused increased attention because of the ability to tune their own properties by changing size, shape, and doping. In present work, a structural search of the global minimum for divalent bimetal Be2Mgn (n = 1-20) clusters are performed by utilizing CALYPSO structural searching method with subsequent DFT optimization. We investigate the evolution of geometries, electronic properties, and nature of bonding from small to medium-sized clusters. It is found that the structural transition from hollow 3D structures to filled cage-like frameworks emerges at n = 10 for Be2Mgn clusters, which is obviously earlier than that of Mgn clusters. The Be atoms prefer the surface sites in small cluster size, then one Be atom tend to embed itself inside the magnesium motif. At the number of Mg larger than eighteen, two Be atoms have been completely encapsulated by caged magnesium frameworks. In all Be2Mgn clusters, the partial charge transfer from Mg to Be takes place. An increase in the occupations of the Be-2p and Mg-3p orbitals reveals the increasing metallic behavior of Be2Mgn clusters. The analysis of stability shows that the cluster stability can be enhanced by Be atoms doping and the Be2Mg8 cluster possesses robust stability across the cluster size range of n = 1-20. There is s-p hybridization between the Be and Mg atoms leading to stronger Be-Mg bonds in Be2Mg8 cluster. This finding is supported by the multi-center bonds and Mayer bond order analysis.

Raman Study of Strain Relaxation from Grain Boundaries in Epitaxial Graphene Grown by Chemical Vapor Deposition on SiC.

Strains in graphene play a significant role in graphene-based electronics, but many aspects of the grain boundary effects on strained graphene remain unclear. Here, the relationship between grain boundary and strain property of graphene grown by chemical vapor deposition (CVD) on the C-face of SiC substrate has been investigated by Raman spectroscopy. It is shown that abundant boundary-like defects exist in the graphene film and the blue-shifted 2D-band frequency, which results from compressive strain in graphene film, shifts downward linearly as 1/La increases. Strain relaxation caused by grain boundary diffusion is considered to be the reason and the mechanism is analyzed in detail.

Micelles prepared from poly(N-isopropylacrylamide-co-tetraphenylethene acrylate)-b-poly[oligo(ethylene glycol) methacrylate] double hydrophilic block copolymer as hydrophilic drug carrier.

Self-assembled micelles obtained from a double hydrophilic block copolymer (DHBC) based on poly(N-isopropylacrylamide) (PNIPAAm) are a facile and green strategy compared to the conventional solvent exchange method. However, hydrophobic drug encapsulation in micelles from PNIPAAm-based DHBC has relatively low drug loading (DL) and encapsulation efficiency (EE). Intermolecular and intramolecular hydrogen bondings of PNIPAAm chains are formed to exclude hydrophobic drugs. Nevertheless, hydrogen bonding can be used for hydrophilic drug delivery. Therefore, we report micelles prepared from a poly(N-isopropylacrylamide-co-tetraphenylethene acrylate)-b-poly[oligo(ethylene glycol) methacrylate] [P(NIPAAm-co-TPE)-b-POEGMA] double hydrophilic block copolymer as a hydrophilic drug (thymopentin, TP5) carrier. The FTIR results confirm hydrogen bond formation between PNIPAAm chain and TP5. Micelles are obtained by simply increasing the temperature above the critical micelle temperature (CMT). The self-assembly behaviour of polymeric micelles is investigated by DLS, TEM and aggregation-induced emission (AIE) phenomenon. Cytotoxicity results indicate that the micelles are biocompatible. The in vitro prolonged drug release (from 6 min to several hours) and in vivo immunity enhancement indicate that the micelles formed by P(NIPAAm-co-TPE)-b-POEGMA DHBC are promising candidates as hydrophilic drug carriers, where hydrogen bonding is formed between PNIPAAm and drug.

Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters.

Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.

Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures.

Aflatoxins are sequential of derivatives of coumarin and dihydrofuran with similar chemical structures and well-known carcinogenic agent. Many studies performed to detoxify aflatoxins, but the result is not ideal. Therefore, we studied structural, infrared spectrum, mechanical, and optical properties of these compounds in the aim of perspective physics. Mulliken charge distributions and infrared spectral analysis performed to understand the structural difference between the basic types of aflatoxins. In addition, the effect of pressure, different polarized, and incident directions on their structural changes was determined. It is found that AFB1 is most stable structure among four basic types aflatoxins (AFB1, AFB2, AFG1, and AFG2), and IR spectra are analyzed to exhibit the difference on structures of them. The mechanical properties of AFB1 indicate that the structure of this toxin can be easily changed by pressure. The real [Formula: see text] and imaginary [Formula: see text] parts of the dielectric function, and the absorption coefficient [Formula: see text] and energy loss spectrum [Formula: see text] were also obtained under different polarized and incident directions. Furthermore, biological experiments needed to support the toxic level of AFB1 using optical technologies.

Insights into the structures and electronic properties of Cun+1µ and CunS µ (n = 1-12; µ = 0, ±1) clusters.

ABSTARCT: The stability and reactivity of clusters are closely related to their valence electronic configuration. Doping is a most efficient method to modify the electronic configuration and properties of a cluster. Considering that Cu and S posses one and six valence electrons, respectively, the S doped Cu clusters with even number of valence electrons are expected to be more stable than those with odd number of electrons. By using the swarm intelligence based CALYPSO method on crystal structural prediction, we have explored the structures of neutral and charged Cun+1 and CunS (n = 1-12) clusters. The electronic properties of the lowest energy structures have been investigated systemically by first-principles calculations with density functional theory. The results showed that the clusters with a valence count of 2, 8 and 12 appear to be magic numbers with enhanced stability. In addition, several geometry-related-properties have been discussed and compared with those results available in the literature.

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1-8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters.

The structural, electronic and magnetic properties of the (FeC)n (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC)n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC)8 cluster.

[Clinical value of preoperative comprehensive evaluation of cataract surgery in age-related cataract].

OBJECTIVE: To evaluate the clinical results, the selection of time and procedures of surgery and preoperative evaluation of the phacoemulsification or small incision cataract surgery with intraocular lens implantation (PSI) in senile cataract patients with cardiovascular disease. METHODS: The authors performed a retrospective study in 218 senior patients (255 eyes) with cardiovascular disease, which were treated by PSI in the past 5 years. RESULTS: Thirteen cases (14 eyes) did not have PSI due to surgical contraindication or impossible to tolerate the operation or impossible to obtain an improvement of visual acuity after operation. Two hundred and five cases (241 eyes) with cardiovascular disease were treated with PSI. After follow up for 1 - 18 months (mean 6.3 months), 165 cases (193 eyes) had a best corrected visual acuity (BCVA) equal or more than 20/60 (80.5%); 32 cases (39 eyes) had BCVA of 20/400 or less than 20/60 (15.6%); and 8 cases (9 eyes) had BCVA less than 20/400 (3.9%). There were no severe complications during the operation. One case developed inhalation pneumonia postoperatively and was transferred to internal medicine for rescue. CONCLUSIONS: Senile cataract patients with cardiovascular disease must be evaluated before performing PSI. The advantages of general hospital should be utilized to treat patients with cardiovascular disease before, during and after the operation. The use of sedatives, adrenalin and steroids must be individualized; high-risk patients should be monitored by EKG and supplied by constant inhalation of low dose oxygen to minimize the surgical risk. In senile cataract patients with cardiovascular disease and IV grade or more lens nucleus, small incision cataract surgery with intraocular lens implantation is better than phacoemulsification with intraocular lens implantation.

A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations.

Using the first-principles particle swarm optimization algorithm for crystal structural prediction, we have predicted a novel monoclinic C2/m structure for ZrB3, which is more energetically favorable than the previously proposed FeB3-, TcP3-, MoB3-, WB3-, and OsB3-type structures in the considered pressure range. The new phase is mechanically and dynamically stable, as confirmed by the calculations of its elastic constants and phonon dispersion curve. The calculated large shear modulus (227 GPa) and high hardness (42.2 GPa) show that ZrB3 within the monoclinic phase is a potentially superhard material. The analyses of the electronic density of states and chemical bonding reveal that the strong B-B and B-Zr covalent bonds are attributed to its high hardness. By the quasi-harmonic Debye model, the heat capacity, thermal expansion coefficient and Grüneisen parameter of ZrB3 are also systemically investigated.

Thermo-responsive drug release from self-assembled micelles of brush-like PLA/PEG analogues block copolymers.

Thermo-responsive brush-like amphiphilic poly[2-(2-methoxyethoxy) ethyl methacrylate-co-oligo(ethylene glycol) methacrylate]-b-poly(l-lactide)-b-poly[2-(2-methoxyethoxy) ethyl methacrylate-co-oligo(ethylene glycol) methacrylate] [P(MEO2MA-co-OEGMA)-b-PLLA-b-P(MEO2MA-co-OEGMA)] triblock copolymers were synthesized by atom transfer radical polymerization of MEO2MA and OEGMA co-monomers using a α,ω-Bromopropionyl poly(l-lactide) (Br-PLLA-Br) macroinitiator. The resulting copolymers with MEO2MA/OEGMA molar ratio ranging from 79/21 to 42/58 were characterized by (1)H nuclear magnetic resonance and size exclusion chromatography. Thermo-responsive micelles were obtained by self-assembly of copolymers in aqueous medium. The micelles are spherical in shape with sizes varying from 20.7 to 102.5 nm. A hydrophobic anticancer drug, curcumin, was encapsulated in micelles by using membrane hydration method. The properties of drug loaded micelles were determined by dynamic light scattering, transmission electron microscopy and lower critical solution temperature (LCST) measurements. The micelles size decreases from 102.5 nm for blank micelles to 37.6 nm with 10.8% drug loading, suggesting that the drug plays an important role in the micellization procedure. The LCST decreases from 45.1°C for blank micelles to 40.6 and 38.3°C with 5.9 and 10.8% drug loading, respectively. In vitro drug release was performed in pH 7.4 PBS at different temperatures. Data show that the release rate was significantly enhanced above the LCST comparing with that below the LCST. The amount of released drug at 41°C was ca. 20% higher than that at 37°C. Burst-like release was depressed due to enhanced interaction between drug with hydrophobic PLA and PMA chains.

Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.

The geometries, stabilities, and electronic and magnetic properties of Mg(n) X (X = Fe, Co, Ni, n = 1-9) clusters were investigated systematically within the framework of the gradient-corrected density functional theory. The results show that the Mg(n)Fe, Mg(n)Co, and Mg(n)Ni clusters have similar geometric structures and that the X atom in Mg(n)X clusters prefers to be endohedrally doped. The average atomic binding energies, fragmentation energies, second-order differences in energy, and HOMO-LUMO gaps show that Mg4X (X = Fe, Co, Ni) clusters possess relatively high stability. Natural population analysis was performed and the results showed that the 3s and 4s electrons always transfer to the 3d and 4p orbitals in the bonding atoms, and that electrons also transfer from the Mg atoms to the doped atoms (Fe, Co, Ni). In addition, the spin magnetic moments were analyzed and compared. Several clusters, such as Mg1,2,3,4,5,6,8,9Fe, Mg1,2,4,5,6,8,9Co, and Mg1,2,5,6,7,9Ni, present high magnetic moments (4 µ(B), 3 µ(B), and 2 µ(B), respectively).