An ab initio study of C60 adsorption on the Si(001) surface
MetadataShow full item record
Continuing our previous preliminary ab initio DFT study of the adsorption of a C60 molecule on the clean Si(001) surface [C. Hobbs, L. Kantorovich, Nanotechnology 15 (2004) S1] we present possible configurations that the molecule can adsorb in, on the surface. The binding energies for individual sites (over 20) are calculated within the GGA and LDA approximations, taking into account a BSSE correction due to the localised basis set used. Additional adsorption sites to those found previously are identified and analysed in detail and a hierarchy of the most stable sites is constructed. Upon the adsorption, the molecule forms strong covalent bonds with the surface dimers, whereupon the structure of nearby single and double C?C bonds of the C60 cage undergo substantial reformation. We confirm our previous result that the adsorption energies are greatly reduced within the GGA.2005 Elsevier B.V. All rights reserved.
Gale, Julian and Hobbs, Chris and Kantorovich, Lev (2005) An ab initio study of C60 adsorption on the Si(001) surface, Surface Science 591(1-3):45-55
The link to this article is:
Copyright 2005 Elsevier B.V. All rights reserved.
Showing items related by title, author, creator and subject.
Removal of ZN (II) Metal Ions From Aqueous Solution By Aluminium Oxide (AL2 O3): A Kinetic And Equilibrium StudySen, Tushar; Mei, C. (2012)In this work the adsorptive properties of aluminium oxide in the removal of zinc (Zn2+) from aqueous solution have been studied by laboratory batch adsorption kinetic and equilibrium experiments.The results show that the ...
Che Ibrahim, Shariff (2010)Barley straw, an agricultural byproduct, was identified as a potential adsorbent material for wastewater treatment as it offers various advantages such as abundant availability at no or very low cost, little processing ...
Kirwan, Luke J. (2002)For the majority of tailings substrates, flocculant adsorption proceeds through hydrogen bonding of the amide functionalities with neutral surfaces. However, flocculation of Bayer process residue solids takes place in ...