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Inicio » Actividades I+D > Publicaciones 2001 > Ab-initio Study of Silicon-Multisubstitu...
artículo con referato
"Ab-initio Study of Silicon-Multisubstituted Neutral and Charged Fullerenes"
C.-C. Fu, M. Weissmann, M. Machado and P. Ordejón
Phys. Rev. B 63(8) (2001) 085411/1-9
The electronic and structural properties of Si doped fullerenes, obtained from C60 by replacing up to 12 C atoms with Si atoms, are studied by means of first principles density functional theory calculations using numerical atomic orbitals as basis sets. We have analyzed the relative stability of several C60-xSix isomers, with x=1,2,3,6 and 12. We find that, for x=3 and x=6, the Si atoms prefer strongly to be first neighbors of each other, in order to minimize the number of Si-C bonds. However, these configurations of lower energy present a few relatively weak Si-C and Si-Si bonds that could indicate possible breaking paths. For a better comparison with the experimental measurements, we have also considered some positively charged ions, and report here the differences between properties of these ions and the corresponding neutral molecules.
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