2000/10/31 by Daniel Sanchez-Portal, Daniel Sánchez‐Portal, Emilio Artacho +7 · 15 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Adsorption #Boron and Carbon Nanomaterials Research #Charge (physics) #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Fullerene Chemistry and Applications #Graphene research and applications #Materials science #Molecular physics #Molecule #Physical chemistry #Physics #Relaxation (psychology) #Silicon #Substrate (aquarium) #Surface (topology) #Surface reconstruction #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/s0039-6028(00)01008-6
published in Surface Science 482-485, 39-43 (Elsevier BV) · 4 pages with 3 postscript figures, to appear in Surf. Science. (proceedings of the European Conference on Surface Science ECOSS-19, Sept 2000)
arxiv created 2000/10/31 · openalex publication_date 2001/06/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several possible adsorption configurations was optimized using the ab initio atomic forces, finding good candidates for two different adsorption states observed experimentally. While the C60 molecule remains closely spherical, the silicon substrate appears quite soft, especially the adatoms, which move substantially to form extra C-Si bonds, at the expense of breaking Si-Si bonds. The structural relaxation has a much larger effect on the adsorption energies, which strongly depend on the adsorption configuration, than on the charge transfer.