文献类型：期刊文献

中文题名：Structural,electronic,and magnetic properties in FeAlAu_n(n=1–6)clusters:A first-principles study

英文题名：Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study

作者：Zhang Jian-Fei[1];Zhang Meng[1];Zhao Yan-Wei[1];Zhang Hong-Yu[1];Zhao Li-Na[2];Luo You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China

年份：2015

卷号：24

期号：6

中文期刊名：Chinese Physics B

外文期刊名：CHINESE PHYSICS B

收录：CSTPCD;;EI(收录号：20152300912263);Scopus;WOS:【SCI-EXPANDED(收录号:WOS:000358130200060)】；CSCD:【CSCD2015_2016】；

基金：Project supported by the National Natural Science Foundation of China (Grant Nos. 11204079, 11304096, and 11404333) and the Natural Science Foundation of Shanghai, China (Grant No. 12ZR1407000).

语种：英文

中文关键词：density functional theory;structural properties;gold properties

外文关键词：density functional theory; structural properties; gold properties

摘要：The geometries, electronic and magnetic properties of the trimetallic clusters FeA1Aun （n = 1-6） are systematically investigated using density functional theory （DFI＇）. A number of new isomers are obtained to probe the structural evolutions. All doped clusters show larger relative binding energies than pure Aun＋2 partners, indicating that doping with Fe and A1 atoms can stabilize the Aun clusters. The highest occupied molecular orbital-lowest unoccupied molecular orbital （HOMO- LUMO） gaps, vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters. Magnetism calculations demonstrate that the magnetic moments of FeA1Aun clusters each show a pronounced odd-even oscillation with the number of Au atoms.
The geometries, electronic and magnetic properties of the trimetallic clusters FeAlAun (n = 1-6) are systematically investigated using density functional theory (DFT). A number of new isomers are obtained to probe the structural evolutions. All doped clusters show larger relative binding energies than pure Aun+2 partners, indicating that doping with Fe and Al atoms can stabilize the Au-n clusters. The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters. Magnetism calculations demonstrate that the magnetic moments of FeAlAun clusters each show a pronounced odd-even oscillation with the number of Au atoms.