期刊
MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS
卷 25, 期 5-8, 页码 787-792出版社
ELSEVIER
DOI: 10.1016/j.msec.2005.06.012
关键词
van der Waals interactions; density functional theory; benzene
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions. We show how to modify a recent density functional that includes van der Waals interactions in planar systems [H. Rydberg, M. Dion, N. Jacobson, E. Schroder, P. Hyldgaard, S.I. Simak, B.I. Lundqvist, D.C. Langreth, Phys. Rev. Lett. 91, 2003, 126402] to also give an approximate interaction description of planar molecules. As a test case we use this modified functional to calculate the binding distance and energy for benzene dimers, with the perspective of treating also larger molecules, such as the polycyclic aromatic hydrocarbons (PAH). (c) 2005 Elsevier B.V. All rights reserved.
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