期刊
SURFACE SCIENCE
卷 617, 期 -, 页码 233-236出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2013.08.006
关键词
Chlorine; Platinum; Surfaces; Density functional calculations; Charge transfer
资金
- National Natural Science Foundation of China [60878025, 20904026]
The adsorption of chlorine on the Pt(111) surface in a (root 3 x root 3) R30 degrees pattern has been investigated by density functional theory. The local density approximation (LDA) functional gives chlorine adsorption at the Hcp hollow sites as the preferred site. We also examine the convergence of computed properties with respect to the use of finite-temperature density functional theory and demonstrate that fully converged calculations reproduce bulk modulus, elastic constants, cohesive energy and surface energies in full agreement with experimental data and previous calculations. (C) 2013 Elsevier B.V. All rights reserved.
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