Paper Title:
An Extensive Study of Charge Effects in Silicon Doped Heterofullerenes
  Abstract

We present an analysis of charge effects on the highly silicon doped heterofullerenes C30Si30. Structural and electronic properties are investigated by the inclusion of an extra pos- itive and negative charge in the neutral system. The calculations are performed based on the framework of Car-Parrinello molecular dynamics within the spin density version of density functional theory. Structural properties are not significantly affected by adding to or extracting from the C30Si30 heterofullerene one electron. However, the change of charge states has some ef- fects on the electronic properties of heterofullerenes. In the negatively charged system, negative charges are found in the inner part of the Si region, thereby suggesting potential applications of Si-based heterofullerenes as anionic systems.

  Info
Periodical
Solid State Phenomena (Volume 129)
Edited by
R. Kozubski, G.E. Murch and P. Zięba
Pages
95-103
DOI
10.4028/www.scientific.net/SSP.129.95
Citation
M. Matsubara, C. Massobrio, "An Extensive Study of Charge Effects in Silicon Doped Heterofullerenes ", Solid State Phenomena, Vol. 129, pp. 95-103, 2007
Online since
November 2007
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$32.00
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