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1.
Geometries,stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study 下载免费PDF全文
We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4. 相似文献
2.
Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V<sup>2+(X=Cl,Br) systems 下载免费PDF全文
This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin–orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin–orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin–orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl 2 :V 2+ and elongation distortions for CsMgX 3 :V 2+ (X=Cl, Br), respectively. It notes that the empirical formula R ≈ R H + (r i-r h )/2 is not suitable for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems. The contributions of ligand to spin–orbit coupling interaction cannot be neglected for strong covalent systems, especially for V 2+ doped in CsMgBr 3 :V 2+ . 相似文献
3.
Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study 下载免费PDF全文
A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting(ZFS) parameter D and local distortion parameter △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed. 相似文献
4.
A density functional theory structures,stabilities, and study on size-dependent electronic properties of bimetallic MnAgm (M=Na,Li; n + m ≤ 7) clusters 下载免费PDF全文
The equilibrium geometries, relative stabilities, and electronic properties of MnAgm(M=Na, Li; n + m ≤ 7) as well as pure Agn, Nan, Lin (n ≤ 7) clusters are systematically investigated by means of the density functional theory. The optimized geometries reveal that for 2 ≤ n ≤ 7, there are significant similarities in geometry among pure Agn, Nan, and Lin clusters, and the transitions from planar to three-dimensional configurations occur at n = 7, 7, and 6, respectively. In contrast, the first three-dimensional (3D) structures are observed at n + m = 5 for both NanAgm and LinAgm clusters. When n + m ≥5, a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, secondorder difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with an even electronic configuration (2, 4, 6) possess the weakest chemical reactivity and more enhanced stability. 相似文献
5.
Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness 下载免费PDF全文
The elastic constant, structural phase transition, and effect of metallic bonding on the hardness of RhN2 under high pressure are investigated through the first-principles calculation by means of the pseudopotential plane-wave method. Three structures are chosen to investigate for RhN2, namely, simple hexagonal P6/mmm (denoted as SH), orthorhombic Pnnm (marcasite), and simple tetragonal P4/mbm (denoted as ST). Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure. On the basis of the third-order Birch Murnaghan equation of states, we find that the phase transition pressures from an SH to a marcasite structure and from a marcasite to an ST structure are 1.09 GPa and 354.57 GPa, respectively. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Debye temperature of RhN2 are derived. The calculated values are, generally speaking, in good agreement with the previous theoretical results. Meanwhile, it is found that the pressure has an important influence on physical properties. Moreover, the effect of metallic bonding on the hardness of RhN2 is investigated. This is a quantitative investigation on the structural properties of RhN2, and it still awaits experimental confirmation. 相似文献
6.
Pressure-induced structural transition and thermodynamic properties of RhN<sub>2</sub> and the effect of metallic bonding on its hardness 下载免费PDF全文
The elastic constant,structural phase transition,and effect of metallic bonding on the hardness of RhN 2 under high pressure are investigated through the first-principles calculation by means of the pseudopotential plane-wave method.Three structures are chosen to investigate for RhN 2,namely,simple hexagonal P6/mmm(denoted as SH),orthorhombic Pnnm(marcasite),and simple tetragonal P4/mbm(denoted as ST).Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure.On the basis of the third-order Birch-Murnaghan equation of states,we find that the phase transition pressures from an SH to a marcasite structure and from a marcasite to an ST structure are 1.09 GPa and 354.57 GPa,respectively.Elastic constants,formation enthalpies,shear modulus,Young’s modulus,and Debye temperature of RhN 2 are derived.The calculated values are,generally speaking,in good agreement with the previous theoretical results.Meanwhile,it is found that the pressure has an important influence on physical properties.Moreover,the effect of metallic bonding on the hardness of RhN 2 is investigated.This is a quantitative investigation on the structural properties of RhN 2,and it still awaits experimental confirmation. 相似文献
7.
A comparative study on geometries,stabilities, and electronic properties between bimetallic AgnX(X=Au,Cu;n=1-8)and pure silver clusters 下载免费PDF全文
Using the meta-generalized gradient approximation (meta-GGA) exchange correlation TPSS functional, the geo- metric structures, the relative stabilities, and the electronic properties of bimetallic Ag n X (X=Au, Cu; n=1–8) clusters are systematically investigated and compared with those of pure silver clusters. The optimized structures show that the transition point from preferentially planar to three-dimensional structure occurs at n = 6 for the Ag n Au clusters, and at n = 5 for Ag n Cu clusters. For different-sized Ag n X clusters, one X (X=Au or Cu) atom substituted Ag n+1 structure is a dominant growth pattern. The calculated fragmentation energies, second-order differences in energies, and the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps show interesting odd–even oscillation behaviours, indicating that Ag 2,4,6,8 and Ag 1,3,5,7 X (X=Au, Cu) clusters keep high stabilities in comparison with their neighbouring clusters. The natural population analysis reveals that the charges transfer from the Ag n host to the impurity atom except for the Ag 2 Cu cluster. Moreover, vertical ionization potential (VIP), vertical electronic affinity (VEA), and chemical hardness (η) are discussed and compared in depth. The same odd–even oscillations are found for the VIP and η of the Ag n X (X=Au, Cu; n=1–8) clusters. 相似文献
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9.
Comparative analysis of energy-level splitting of Pr3+ doped in LiYF4 and LiBiF4 crystals: a complete energy matrix calculation 下载免费PDF全文
Based on the combination of Racah's group-theoretical consideration with Slater's wavefunction, a 91 × 91 complete energy matrix is established in tetragonal ligand field D2d for Pr3+ ion. Thus, the Stark energy-levels of Pr3+ ions doped separately in LiYF4 and LiBiF4 crystals are calculated, and our calculations imply that the complete energy matrix method can be used as an effective tool to calculate the energy-levels of the systems doped by rare earth ions. Besides, the influence of Pr3+ on energy-level splitting is investigated, and the similarities and the differences between the two doped crystals are demonstrated in detail by comparing their several pairs of curves and crystal field strength quantities. We see that the energy splitting patterns are similar and the crystal field interaction of LiYF4:Pr3+ is stronger than that of LiBiF4:Pr3+. 相似文献
10.
2002年Scholz和Buzaré对蓝宝石晶体中Fe3+离子的基态分裂重新进行了EPR实验测量和研究,他们的初步分析表明在蓝宝石晶体中Fe3+离子的6A1基态分裂有可能同时与两个方向的畸变角(θ和φ)有关.本文采用对角化d5组态在C3点群对称下的252×252完全能量矩阵的方法,对蓝宝石晶体中Fe3+离子的光谱和EPR谱进行了系统的研究.计算结果表明蓝宝石体系中Fe3+离子的6A1基态分裂确实将明显依赖于两个方向的畸变角θ和φ,这一理论结果与Scholz和Buzaré等的实验相符合.同时,通过拟合Fe3+离子在蓝宝石体系中的实验光谱和EPR参量,确定了蓝宝石晶体中(FeO6)9团簇局域晶格畸变角θi的范围. 相似文献