Are single C60 fullerenes dielectric or metallic?

被引:19
作者
Zettergren, Henning [1 ]
Forsberg, Bjorn O. [1 ]
Cederquist, Henrik [1 ]
机构
[1] Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden
关键词
POLARIZABILITY;
D O I
10.1039/c2cp42884a
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present analytical solutions for the interaction energies between a static point charge and a metal- or a dielectric sphere. These solutions include polarization effects to infinite orders in the inverse of the distance between the point charge and the spheres. Further, we present Density Functional Theory (DFT) calculations of interaction energies for a point charge in ranges of fixed positions outside a neutral or a singly charged C-60 molecule. Based on these DFT results, we conclude that the metal sphere model describes the electronic response of the C60 molecule much better than the dielectric sphere model. These findings are particularly important for calculations of energy barriers for charge transfer in reactions involving C60 molecules. The metal- and dielectric models should further be useful for descriptions of, for example, the polarizabilities of and interactions with conducting and insulating spherical clusters or particles.
引用
收藏
页码:16360 / 16364
页数:5
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