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Geometric and Electronic Properties of C58 Si2(PDF)


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Geometric and Electronic Properties of C58 Si2
WU Hai-ping 1DENG Kai-ming 1YANG Jin-long 2
1.School of Sciences,NUST,Nanjing 210094,China;2.Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230032,China
C58Si2 geometric property electronic property
T he geometric and elect ronic propert ies of C58 Si2 are studied by using density funct ional theory at BLYP and B3LYP level respect ively w ith 6- 311G basis sets. The geometric st ructure w ith w hich the two Si atoms are located at the diagonal posit ions of a hex agonal ring ( called C58Si2- 6 below) is 0. 11 eV low er in energy than that with w hich the two Si atoms are located at the diagonal posit ions of a pentagonal ring ( called C58Si2 - 5 below ) . C58Si2- 6 can keep the g eomet ry of C60 ex cept for the region near Si atoms. The deg eneracy of the energy levels is removed because of Cs symmet ry and the energy gap betw een HOMO- LUMO is smaller than that of C60. Each Si atom loses 1. 122 e, w hich is mainly t ransferred to the three neig hboring C atoms. It makes the Si —— C bonds polarized and increases the binding energ y.


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Last Update: 2013-03-11