Adsorption of C60 on the Si(001) surface calculated within the generalized gradient approximation
作者： Chris Hobbs , Lev Kantorovich
DOI: 10.1088/0957-4484/15/2/001
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摘要: We present a number of energetically favourable adsorption sites C60 on the Si(001) surface using DFT method. This will form first step theoretical simulations manipulation molecules silicon by non-contact atomic force microscopy (NC-AFM). Calculations energies and geometries performed within local density approximation (LDA) agree with previous LDA studies. However, we find that binding are significantly reduced (by at least half) if generalized gradient (GGA) is employed.
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