Polarizability of C70 Fullerene Derivatives C70X8 and C70X10

被引：15

作者：

Sabirov, D. Sh ^{[1
]}

Garipova, R. R. ^{[1
]}

Bulgakov, R. G. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Petrochem & Catalysis, Ufa 450075, Russia

来源：

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES | 2012年 / 20卷 / 4-7期

关键词：

C-70; fullerene; depression of polarizability; DFT methods; polarizability;

D O I：

10.1080/1536383X.2012.655203

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：

The mean polarizabilities and their anisotropies for C-70 derivalives C70X8 and C70X10 (X = H, Me, Ph, Cl, Br, (OOBu)-Bu-t) have been calculated. The deviation from additive scheme, that is, depression of polarizability, has been found for all studied C70X8 and C70X10 molecules. The deviation increases as the number of added X groups increases. The correction to additive polarizability taking into account this phenomenon is considered and can be used in the design of modern fullerene-containing materials.

引用

页码：386 / 390

页数：5

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