Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters:Au_nM^-(1≤n≤8;M=In,Tl)
Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters:Au_nM^-(1≤n≤8;M=In,Tl)作者机构:Department of Chemistry and Material ScienceShanxi Normal University
出 版 物:《Chinese Journal of Structural Chemistry》 (结构化学(英文))
年 卷 期:2015年第34卷第11期
页 面:1633-1640页
核心收录:
学科分类:081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
主 题:density functional theory geometric structure electronic and magnetic properties
摘 要:The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the AunM" clusters (l^n^8; M = In, TI) are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121G. The results show that doping with a single In/Tl atom can dramatically affect the ground-state geometries of gold clusters. The energy calculations show that the M-doped can enhance the stability of Aun+( clusters and change their chemical activities. NPA results show charge transfers occur among the atoms and valence electrons within one atom. The calculated energy gap shows the same odd-even alternation tendency with cluster size. Furthermore, both the total and local magnetic moments display an obvious even-odd alternation phenomenon with the increase of gold atoms.