Adsorption of C60 on the Si(001) surface calculated within the generalized gradient approximation

被引：22

作者：

Hobbs, C ^{[1
]}

Kantorovich, L ^{[1
]}

机构：

[1] Kings Coll London, Dept Phys, London WC2R 2LS, England

来源：

NANOTECHNOLOGY | 2004年 / 15卷 / 02期

关键词：

D O I：

10.1088/0957-4484/15/2/001

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We present a number of energetically favourable adsorption Sites of C-60 on the Si(001) surface using a DFT method. This will form the first step of theoretical simulations of the manipulation of C-60 molecules on the silicon surface by non-contact atomic force microscopy (NC-AFM). Calculations of adsorption energies and geometries performed within the local density approximation (LDA) agree with previous LDA studies. However, we find that the binding energies are significantly reduced (by at least half) if the generalized gradient approximation (GGA) is employed.

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页码：S1 / S4

页数：4

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