Published July 2006
| Version v1
Journal article
First principles study of extensive doping of C60 with silicon
Creators
- 1. Laboratory of Physics, Helsinki University of Technology, P.O.Box 1100, FIN-02015 HUT, (Finland)
- 2. Institut de Physique et Chimie des Materiaux de Strasbourg, UMR 7504 CNRS, Universite Louis Pasteur, 23, rue du Loess, BP43 F-67034 Strasbourg Cedex 02, (France)
Description
Density functional calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of the heterofullerene C30Si30. Nine different isomers are investigated. We find that the most stable isomers are those featuring two distinct homogeneous subunits made of silicon atoms and carbon atoms. An analysis of the electronic properties reveals the highly polar character for this nanostructure
Additional details
Identifiers
- DOI
- 10.1016/j.msec.2005.09.091;
- PII
- S0928-4931(05)00287-0;
Publishing Information
- Journal Title
- Materials Science and Engineering. C, Biomimetic Materials, Sensors and Systems
- Journal Volume
- 26
- Journal Issue
- 5-7
- Journal Page Range
- p. 1224-1227
- ISSN
- 0928-4931
Conference
- Title
- Symposium A - Current trends in nanoscience - from materials to applications
- Acronym
- EMRS spring meeting 2005
- Dates
- 31 May - 3 Jun 2005
- Place
- Strasbourg (France)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38066259
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ATOMS; DENSITY FUNCTIONAL METHOD; FULLERENES; ISOMERS; NANOSTRUCTURES; SILICON
- Descriptors DEC
- CALCULATION METHODS; CARBON; ELEMENTS; NONMETALS; SEMIMETALS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.