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Calculation study of the geometry structures and electronic properties of heterofullerenes C19M(M=Cr,Mo,W)

Zhang Xiu-Rong Bao Hong-Lu Li Yang

Calculation study of the geometry structures and electronic properties of heterofullerenes C19M(M=Cr,Mo,W)

Zhang Xiu-Rong, Bao Hong-Lu, Li Yang
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  • Received Date:  29 January 2011
  • Accepted Date:  22 March 2011
  • Published Online:  15 April 2012

Calculation study of the geometry structures and electronic properties of heterofullerenes C19M(M=Cr,Mo,W)

  • 1. School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

Abstract: The possible geometrical structures of C19M(M=Cr,Mo,W) molecules are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of C19M(M=Cr, Mo, W) clusters, the physical and the chemical properties are studied. The results show that the kinetic stabilities of the C19M clusters with different M atoms are almost the same. Theis thermodynamic stabilities are obviously increased with the increase of atomic number. It can be found from the frontier orbital that the M atoms have the effects on the orbits more or less. M atom contribution to the orbits roughly increases with M atomic number increasing. A great many of positive charges accumulate on the M atoms in C19M clusters. Their aromaticity decreases with the increase of atomic number.

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