Title of article
Ab initio investigation of icosahedral Si60
Author/Authors
Crespo، نويسنده , , R. and Piqueras، نويسنده , , M.C. and Tomلs، نويسنده , , F.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1996
Pages
3
From page
13
To page
15
Abstract
We present an ab initio all electron theoretical investigation of the geometrical and electronic structures of icosahedral Si60, using STO-3G, STO-3G*, 3-21G and 6-31G basis sets. The effect of the addition of polarization functions and the increase of the size of the basis set, in both geometrical and electronic structures, is analysed in detail. Results are compared to other levels of theory.
Keywords
Silicon clusters , Theoretical study , Fullerene
Journal title
Synthetic Metals
Serial Year
1996
Journal title
Synthetic Metals
Record number
2070052
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