Application of van der Waals density functional to an extended system:: Adsorption of benzene and naphthalene on graphite

被引:367
作者
Chakarova-Käck, SD
Schröder, E
Lundqvist, BI
Langreth, DC
机构
[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevLett.96.146107
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
It is shown that it is now possible to include van der Waals (vdW) interactions via a nonempirical implementation of density functional (DF) theory to describe the correlation energy in electronic structure calculations on infinite systems of no particular symmetry. The vdW-DF theory [Phys. Rev. Lett. 92, 246401 (2004)] is applied to the adsorption of benzene and naphthalene on an infinite sheet of graphite, as well as the binding between two graphite sheets. A comparison with recent thermal-desorption data [Phys. Rev. B 69, 155406 (2004)] shows great promise for the vdW-DF method.
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页数:4
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