caa a22 4500 46321417X CHVBK 20180405153151.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s00339-006-3763-1 doi (NATIONALLICENCE)springer-10.1007/s00339-006-3763-1 Charge effects in silicon-doped heterofullerenes [Elektronische Daten] [M. Matsubara, C. Massobrio] We provide information on the modification induced on the structural and electronic properties by the inclusion of an extra positive and negative charge on C30Si30. The calculations are performed based on the framework of Car-Parrinello molecular dynamics within the spin density version of density functional theory. Adding or extracting an electron from the C30Si30 does not dramatically alter the topology of the neutral network either structurally or electronically. However, negative C30Si30 is characterized by an accumulation of negative charge on the inner part of the Si region, while the distribution of charge in positive C30Si30 is closer to the neutral case. Springer-Verlag, 2006 Matsubara M. Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015, Hut, Finland aut Massobrio C. Institut de Physique et Chimie des Matériaux de Strasbourg, 23, rue du Loess, 67034, Strasbourg, Cedex 2, France aut Applied Physics A Springer-Verlag 86/3(2007-03-01), 289-292 0947-8396 86:3<289 2007 86 339 https://doi.org/10.1007/s00339-006-3763-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00339-006-3763-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Matsubara M. Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015, Hut, Finland aut NATIONALLICENCE 700 1- Massobrio C. Institut de Physique et Chimie des Matériaux de Strasbourg, 23, rue du Loess, 67034, Strasbourg, Cedex 2, France aut NATIONALLICENCE 773 0- Applied Physics A Springer-Verlag 86/3(2007-03-01), 289-292 0947-8396 86:3<289 2007 86 339 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer