密度泛函理论计算内掺富勒烯M@C_(60)H_(60)(M=Li、Na)的几何结构和电子性质  

Density functional calculations on the geometric and electronic properties of M@C_(60)H_(60)(M = Li,Na)

作　　者：柏于杰[1] 孙厚谦[1] 成海英[1] 罗改霞[1] 王保林[1] 邓开明[2] 

机构地区：[1]盐城工学院基础教学部,盐城224051 [2]南京理工大学应用物理系,南京210094

出　　处：《原子与分子物理学报》2009年第6期1062-1066,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10874025);盐城工学院自然科学研究基金(XKY2009053)

摘　　要：采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对M@C_(60)H_(60)(M=Li、Na)几何结构和电子性质进行计算研究.发现M原子的平衡位置处在偏心位置处,并且稳定的存在于一个围绕中心的球体内;掺杂能计算表明:M@C_(60)H_(60)需要在一定的实验条件下才能被合成出来;电子性质分析表明:M原子掺入到C_(60)H_(60)中,对费米能级附近有一定贡献,并产生了1μB的净磁矩.Geometric and electronic properties of the endohedral fullerene M@C60 H60 （M= Li,Na）have been studied by using generalized gradient approximation （GGA） of density functional theory. It is found that the equilibrium positions of M atom are apart from the center of the fullerene cage and are most stable in a sphere which surrounds that center. The doping energy of all kinds of M@C60 H60 indicates that the encapsulation would proceed under certain experimental conditions. The electronic properties analysis of M@C60 H60 show that the formation of M atom affects the energy levels around the Fermi level, and produces 1μB magnetic moment.

关 键 词：M@C60H60 密度泛函 几何结构 电子性质 

分 类 号：O561[理学—原子与分子物理]