Theoretical Study on Molecular Electrostatic Potential of C_(78)  

作　　者：王东来 沈洪涛 翟玉春 

机构地区：[1]College of Materials and Metallurgy, Northeastern University

出　　处：《Journal of Rare Earths》2007年第2期210-214,共5页稀土学报（英文版）

基　　金：Project supported by the Department of Education of Liaoning Province (2024201057)

摘　　要：Density functional theory （DFT） was applied at the B3LYP/6-31G^＊ level to investigate the relative stability of the five fullerene isomers as well as the anions of C78. Full geometry optimization was carried out and distributions of electrostatic potential were calculated. The results showed that the C78（D3h′） cage was the most stable for C78^q-（ q = 2, 4, 6）, and the potential minimum Vmin（r） inside the sphere of C78（Dzh′） was the biggest one among the five isomers of C78. So C78（Dzh′） were electrons from the scandium atoms that were easier to accept than the other four isomers. On the other hand, MEP maps inside the sphere of C78（Dzh′） had three minima near the three vertexes. Each vertex was formed by the intersection of the three hexagons. Our results allowed a possible explanation for the bonding between the scandium atoms and the fullerene cage.Density functional theory （DFT） was applied at the B3LYP/6-31G^＊ level to investigate the relative stability of the five fullerene isomers as well as the anions of C78. Full geometry optimization was carried out and distributions of electrostatic potential were calculated. The results showed that the C78（D3h′） cage was the most stable for C78^q-（ q = 2, 4, 6）, and the potential minimum Vmin（r） inside the sphere of C78（Dzh′） was the biggest one among the five isomers of C78. So C78（Dzh′） were electrons from the scandium atoms that were easier to accept than the other four isomers. On the other hand, MEP maps inside the sphere of C78（Dzh′） had three minima near the three vertexes. Each vertex was formed by the intersection of the three hexagons. Our results allowed a possible explanation for the bonding between the scandium atoms and the fullerene cage.

关 键 词：C78 METALLOFULLERENE electrostatic potential SCANDIUM rare earths 

分 类 号：O611.3[理学—无机化学]