Open AccessCalculation study of the geometry structures and electronic properties of heterofullerenes C19M(M=Cr,Mo,W)
Author(s) -
张秀荣,
包虹璐,
李扬
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.043601
Subject(s) - atom (system on chip) , atomic physics , kinetic energy , materials science , density functional theory , molecule , molecular orbital , molecular physics , physics , quantum mechanics , computer science , embedded system
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.