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.
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页数：4
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