期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 87, 期 7, 页码 798-801出版社
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V09-013
关键词
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资金
- PZE
- Centre of Scientific Computing (CSC) Espoo
The title series of simple model aurocarbons, CAu4, C2Au2, C2Au4, C2Au6, and C6Au6, is investigated using density functional theory with TPSS and B3LYP functionals and the second-order Moller-Plesset perturbation theory, with the latest Karlsruhe basis sets. The vibrational frequencies and the 0 K thermodynamical properties are calculated. The bonding mechanism is also investigated. For C2Aun the calculated MP2 formation energy suggests increased stabilization with increasing n, due to the Au-Au aurophilic pair interactions.
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