Application of van der Waals density functional to an extended system:: Adsorption of benzene and naphthalene on graphite
Application of van der Waals density functional to an extended system:: Adsorption of benzene and naphthalene on graphite
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DOI：
10.1103/physrevlett.96.146107
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发表时间：
2006-04-14
影响因子：
8.6
通讯作者：
Langreth, DC
中科院分区：
文献类型：
--
作者：
Chakarova-Käck, SD;Schröder, E;Langreth, DC
本文表明，现在可以通过密度泛函（DF）理论的非经验实现包括范德华（vdW）相互作用来描述无特定对称性的无限系统的电子结构计算中的相关能。vdW-DF理论[物理学]。Rev. Lett. 92, 246401(2004)]应用于苯和萘在无限石墨片上的吸附，以及两个石墨片之间的结合。与最近热解吸数据的比较[物理学]。Rev. B 69, 155406(2004)]显示了vdW-DF方法的巨大前景。
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.