密度泛函理论计算内掺氢分子富勒烯H2@C60及其二聚体的几何结构和电子结构  

Density functional calculations on the geometric and electronic structures of the endohedral fullerene H_2@C_(60) and its dimmer

作　　者：柏于杰[1] 付石友[1] 邓开明[1] 唐春梅[1] 陈宣[1] 谭伟石[1] 刘玉真[1] 黄德财[1] 

机构地区：[1]南京理工大学应用物理系,南京210094

出　　处：《物理学报》2008年第6期3684-3689,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10174039);江苏省自然科学基金(批准号:BK2002099和BK2006204);南京理工大学优秀青年学者基金(批准号:NJUST200705);江苏省博士生科研创新基金资助的课题~~

摘　　要：采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对内掺氢分子富勒烯H2@C60及其二聚体的几何结构和电子结构进行了计算研究.发现无论是在H2@C60单体,还是在其二聚体中,氢倾向以分子形式存在于碳笼中心处,且在室温下氢分子可以做自由旋转.电子结构分析表明,氢分子掺入到C60和C120中,仅对距离费米能级以下-8eV至-5eV能级处有一定的贡献,其他能级的分布和能隙几乎没有变化.Geometric and electronic properties of the endohedral fullerene H2@C60 and its dimmer have been studied using generalized gradient approximation of density functional theory. It is found that the two hydrogen atoms exist in the form of a molecule in the center of the cage for both H2@C60 and its dimmer, and the hydrogen molecule can rotate freely at room temperature. The electronic structures of both H2@C60 and its dimmer show that the formation of hydrogen molecule only affects the energy levels below the Fermi level from -8 to -5 eV, while the other energy levels and the energy gap between HOMO and LUMO hardly have any change.

关 键 词：几何结构 电子结构 密度泛函 

分 类 号：O631.3[理学—高分子化学]