Electronic Resource
s.l. ; Stafa-Zurich, Switzerland
Solid state phenomena
Vol. 129 (Nov. 2007), p. 95-103
ISSN:
1662-9779
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Physics
Notes:
We present an analysis of charge effects on the highly silicon doped heterofullerenesC30Si30. 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 theframework of Car-Parrinello molecular dynamics within the spin density version of densityfunctional theory. Structural properties are not significantly affected by adding to or extractingfrom 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, negativecharges are found in the inner part of the Si region, thereby suggesting potential applicationsof Si-based heterofullerenes as anionic systems
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.129.95.pdf
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