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Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters.
The results show that the most stable isomers have a planar structure and resemble pure gold clusters in shape, and no three-dimensional isomers were obtained for neutral and anionic doped gold clusters. Expand
Density-functional investigation of the geometries, stabilities, electronic, and magnetic properties of gold cluster anions doped with aluminum: AunAl- (1 ⩽ n ⩽ 8)
Abstract The geometrical structures, relative stabilities, electronic and magnetic properties of the Au n Al - (1 ⩽ n ⩽ 8) clusters are systematically investigated by the first-principles densityExpand
Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment.
The electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs) is systematically investigated. Expand
Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n + m ≤ 7) clusters
By calculating the binding energies, fragmentation energies, second-order difference of energies and HOMO-LUMO energy gaps of neutral and anionic AgnSm clusters, the relative stability and electronic property as a function of cluster size are discussed in detail. Expand
Characterization of the high-pressure structural transition and thermodynamic properties in sodium chloride: a computational investigation on the basis of the density functional theory.
Using first-principles calculations, the elastic constants, the thermodynamic properties, and the structural phase transition between the B1 (rocksalt) and the B2 (cesium chloride) phases of NaCl areExpand
Study of local structures and optical spectra for octahedral Fe3+ centers in a series of garnet crystals A3B2C3O12 (A = Cd, Ca; B = Al, Ga, Sc, In; C = Ge, Si)
Abstract Using the unified ligand-field coupling scheme, the local structures and optical spectra of octahedral Fe3+ centers in a series of garnet crystals have been investigated systematically withExpand
A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide
Abstract Using the first-principles projector-augmented wave (PAW) method, the pressure induced effects on solid–solid phase transition, electronic band structures and elasticity of zinc oxide areExpand
An ab initio study on the electronic and magnetic properties of MgO with intrinsic defects
Using ab initio calculations based on density functional theory with PBEsol/PBEsol + U method, the electronic and magnetic properties of undoped MgO are investigated. Calculated results demonstrateExpand
Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB12- Cluster.
Molecular orbital and adaptive natural density partitioning analyses indicate that the enhanced stability of half-sandwich TaB12- is due to the strong interaction of the Ta atom with surrounding B atoms and σ B-B bonds in the B12 moiety. Expand
Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages
We performed systematic structure searches for low energy structures of neutral and singly charged niobium-doped silicon clusters NbSinQ (n = 2–20; Q = 0, ± 1) by means of the CALYPSO structureExpand