The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes

被引:45
作者
Jensen, L
Åstrand, PO
Mikkelsen, KV
机构
[1] Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands
[2] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway
[3] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
关键词
D O I
10.1021/jp049109+
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
Utilizing a point-dipole interaction model, we present an investigation of the static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes by varying their structure. The following effects are investigated: (1) the length dependence of the components of the static polarizability, (2) the static second hyperpolarizabilities Of C-60 and C-70, (3) the symmetry effects on the static second hyperpolarizability, (4) the length dependence of the components of the static second hyperpolarizability, and (5) the diameter dependence of the static second hyperpolarizability. It is demonstrated that the carbon nanotubes exhibit significantly larger second hyperpolarizabilities compared to a fullerene containing the same number of carbon atoms. Furthermore, the calculations show that the carbon nanotubes have a much larger directionality of the static second hyperpolarizability than the fullerenes.
引用
收藏
页码:8795 / 8800
页数:6
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