Elemental Semiconductors of Fused Small Fullerenes: Electronic and Geometric Structures of C28 Polymers

被引：7

作者：

Maruyama, Mina ^{[1
]}

Okada, Susumu ^{[1
,2
]}

机构：

[1] Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058571, Japan

[2] Japan Sci & Technol Agcy, CREST, Chiyoda Ku, Tokyo 1020075, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 11期

基金：

日本科学技术振兴机构;

关键词：

small fullerene; geometric structure; electronic structure; SOLID C-60; CARBON; GAS;

D O I：

10.1143/JPSJ.81.114719

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report on first-principles total energy calculations providing geometric and electronic structures for new stable polymerized fullerites consisting of a small fullerene C-28. We found that C-28 fullerene forms periodic three-dimensional covalent networks in face-centered cubic lattice structures with two different stable lattice constants. Both phases were found to be energetically stable, and the calculated total energies were found to be about 0.4 eV/atom, almost the same as that of solid C-60. In addition, the phases were found to be elemental semiconductors with moderate indirect band gaps of 1.7 and 1.1 eV.

引用

页数：4

共 50 条

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