期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 40, 页码 23127-23137出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b05978
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资金
- Chungbuk National University
- Air Force Office of Scientific Research [FA9550-09-1-0451]
The optical absorption properties of gold nanopartides are investigated theoretically. A time-dependent density functional theory approach is employed to determine excitation energies for a set of three structural shapes: octahedra, truncated octahedra, and icosahedra (Au-n,functional. The n = 6-85) in several charge states that correspond to electronic shell closings. Octahedral Au-n clusters with n = 6-85, truncated octahedral Au-n clusters with n = 13-79, and icosahedral Au-n clusters with n = 13-55 are examined. The optimization calculations use the BP86/DZ.4f level of theory, and the excitation energy calculations employ the LB94 functional. The Amsterdam Density Functional code was used for all calculations.
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