Structures and electronic properties of WmMon (m + n ≤ 7) clusters

Author:

Yu Zhicheng1,Zhang Xiurong12,Huo Peiying1,Gao Kun3

Affiliation:

1. School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China

2. Shangqiu Institute of Technology, Shangqiu 476000, P. R. China

3. School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China

Abstract

Geometric and electronic structures of W[Formula: see text]Mo[Formula: see text] (m + n [Formula: see text] 7) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. Geometry optimization shows that clusters are almost bipyramid structures with m + n [Formula: see text] 4. E[Formula: see text] of clusters is mainly dominated by W atoms. And the substitution of atoms between W and Mo in Mo[Formula: see text] or W[Formula: see text] (n [Formula: see text] 7) clusters enhances the stability of the original clusters. The calculated IE shows that W[Formula: see text]Mo, W[Formula: see text]Mo2, W[Formula: see text]Mo3 and WMo[Formula: see text] are relatively more stable in the chemical reaction. In addition, the magnetism of clusters mainly comes from valance d orbitals.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

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