Adsorption of C82 on Si(100)

SURFACE SCIENCE

卷:602

Article

Frangou, P. C.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.2008.02.017

来源: Elsevier

【 摘 要 】

The interactions between C-82 molecules and the Si(100) surface have been explored via ab initio total energy calculations. Configurations which have the cage located within the dimer trench bonded to four dimers (t4) and upon the dimer row bonded to two dimers (r2) have been investigated, as these were found to be most stable for the C-60 molecule. It is found that the interactions between the surface and the C-82 molecule are weaker than for the corresponding configurations for C-60. The C-82 cage has a far lower symmetry than the C-60 cage and this gives many mote unique rotational orientations Of C-82 compared with C-60, We have, thus, investigated the binding energy when the local area of the C-82 binding to the surface is the same but the cage orientation varies. We show that the binding energy can vary strongly within the configurations investigated. Bader analysis has been used to explain the relative binding energies of the different configurations. (c) 2008 Elsevier B.V. All rights reserved.

【 授权许可】

Free