期刊
PHYSICAL REVIEW B
卷 78, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.235439
关键词
ab initio calculations; adsorption; liquid films; molecular clusters; nickel; vibrational modes; water
资金
- DFG
- Hochstleistungs-Rechenzentrum Stuttgart
- Paderborn Center for Parallel Computing PC2
A systematic and comprehensive analysis of the adsorption of water monomers, small water clusters, and water thin films on clean and oxygen-predosed Ni(111) surfaces is performed. For the clean Ni surface, the formation of water hexamers (and possibly also incommensurate icelike bilayers) is favored. The total-energy results as well as the calculated vibrational frequencies for water adsorbed on the p(2x2)-Ni(111)-O surface suggest a reinterpretation of recent experimental data [M. Nakamura and M. Ito, Phys. Rev. Lett. 94, 035501 (2005)] in terms of single water monomers adsorbed on top of Ni and the formation of (islands of) an icelike bilayer.
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