کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9775302 1509193 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
van der Waals interactions of the benzene dimer: Towards treatment of polycyclic aromatic hydrocarbon dimers
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد بیومتریال
پیش نمایش صفحه اول مقاله
van der Waals interactions of the benzene dimer: Towards treatment of polycyclic aromatic hydrocarbon dimers
چکیده انگلیسی
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. Schröder, 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).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: C - Volume 25, Issues 5–8, December 2005, Pages 787-792
نویسندگان
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