Hyperdiamond and hyperlonsdaleit:: Possible crystalline phases of fullerene C28 -: art. no. 012102

被引：29

作者：

Seifert, G ^{[1
]}

Enyashin, AN ^{[1
]}

Heine, T ^{[1
]}

机构：

[1] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.72.012102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Structures, energies of formation, electronic spectra and values of bulk moduli for crystalline modifications of small fullerene C-28 with space groups Fd3m and P63/mmc are calculated at the density-functional based tight-binding level. Both solid phases of C-28 have very similar characteristics, which are compared with those of crystals of other small fullerenes-C-20 and C-36. The important role of pi component of the C-C bounds on the properties are shown.

引用

页数：4

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