First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2

Autor:	C. Massobrio, N. Malinowski, Michele Parrinello, Mauro Boero, F. Tast, Isabelle M. L. Billas, M. Heinebrodt, T. P. Martin, W. Branz
Rok vydání:	1999
Předmět:	Wannier function Fullerene Dopant Chemistry General Physics and Astronomy Charge (physics) Electronic structure Molecular physics Electron localization function k-nearest neighbors algorithm Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Atomic physics HOMO/LUMO
Zdroj:	The Journal of Chemical Physics. 111:6787-6796
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.480018
Popis:	Si-doped heterofullerenes C59Si and C58Si2, obtained from C60 by replacing one and two C atoms with Si atoms, are investigated via first principles calculations. Static geometry optimizations show that structural deformations occur in the vicinity of the dopant atoms and give rise to Si–C bonds significantly larger than the ordinary C–C bonds of the fullerene cage. In the case of C58Si2, the lowest energy isomer has two Si atoms located at distances corresponding to third nearest neighbors. The electronic structure of these heterofullerenes, although globally close to that of C60, is characterized by a strong localization of both the HOMO’s and the LUMO’s on the Si sites. Charge transfer occurs from the dopant atoms to the nearest neighbor C atoms, contributing to the formation of polar Si–C bonds. A detailed analysis of the charge localization, based on the electron localization function and maximally localized Wannier function approaches, reveals that the bonding of Si in the fullerene cage consists of ...
Databáze:	OpenAIRE
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