نتایج جستجو برای: density functional theory calculations
تعداد نتایج: 1733596 فیلتر نتایج به سال:
0927-0256/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.commatsci.2011.02.023 ⇑ Corresponding author. Tel.: +1 617 253 1581; fax E-mail address: [email protected] (G. Ceder). The use of high-throughput density functional theory (DFT) calculations to screen for new materials and conduct fundamental research presents an exciting opportunity for materials science and materials innovation. Hig...
in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...
the density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (dft). the hyper-netted chain (hnc) approximation is used to write excess grand potential of the system with respect to the bulk value. the number density is expanded up to zero and first order in polarization to find the results. for the zero order in...
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