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Quantumchemical Simulation of Growth and Structural Stability of Silicon Nanotubes
|Julia Gusakova 1, Vasilii Gusakov 2, Nikolay Poklosky 1|
1. Belarusian State University (BSU), F. Skaryna av. 4, Minsk 220050, Belarus
The results of quantumchemical simulation (B88-LYP DFT, NDDO-PM5) of growth and structural stability of single-walled silicon nanotubes (SiNT) are presented. Three type of SiNT - the square, pentagonal, and hexagonal have been studied. The heat of formation of SiNT as a function of the number of forming plates and the energy per atoms are analyzed. The growth of SiNT was modeled by the sequential attachment of forming plates, broking bonds being saturated with hydrogen atoms. More stable structure was demonstrated is hexagonal SiNT, the growth of square SiNT being unstable. We also analyzed the growth of mixed nanotubes. On initial stage of growth (when the number of plates in SiNT is less 5) the formation of mixed pentagonal SiNTs are more favorable. With growing of the number of SiNT plates (n>14) more favorable is the syntheses of mixed hexagonal SiNTs. On initial stages of growth, the formation both pure and mixed SiNTs are possible. This fact may be the reason why an experimental synthesis of the perfect SiNTs is difficult. The distribution of charge of SiNT atoms has been analyzed also.
Presentation: Poster at E-MRS Fall Meeting 2007, Acta Materialia Gold Medal Workshop, by Vasilii Gusakov
See On-line Journal of E-MRS Fall Meeting 2007
Submitted: 2007-05-21 16:09 Revised: 2009-06-07 00:44