Adsorption of N@C60 on Si(100)

SURFACE SCIENCE

卷:603

Article

King, D. J.¹  Kenny, S. D.¹  Sanville, E.¹ 

[1] Univ Loughborough, Dept Math Sci, Loughborough LE11 3TU, Leics, England

关键词: Computer simulations;    Density functional calculations;    Chemisorption;    Silicon;    Fullerenes;   

DOI  :  10.1016/j.susc.2008.10.041

来源: Elsevier

【 摘 要 】

The interactions between endohedrally doped N@C-60 molecules and the Si(I 00) surface have been explored via ab initio total energy calculations. Configurations which have the cage located upon the dinner row bonded to two dinners (r2) and within the dimer trench bonded to four dimers (t4) have been investigated, as these have previously been found to be the most stable for the C-60 molecule. We have investigated the differences between the adsorption of the C-60 and N@C-60 molecules upon the Si(1 0 0) surface and found that there are only minimal differences. Two interesting cases are the r2g and t4d configurations, as they both exhibit differences that are not present in the other configurations. These subtle differences have been explored in-depth. It is shown that the effects on the endohedral nitrogen atom, due to its placement within the fullerene cage, are small. Bader analysis has been used to explore differences between the C-60 and N@C-60 molecules. (C) 2008 Elsevier B.V. All rights reserved.

【 授权许可】

Free