Fullerene-like III-V clusters: A density functional theory prediction

被引:33
作者
Tozzini, V
Buda, F
Fasolino, A
机构
[1] INFM, NEST, I-56126 Pisa, Italy
[2] Scuola Normale Super Pisa, I-56126 Pisa, Italy
[3] Leiden Univ, Leiden Inst Chem, Gorlaeus Labs, NL-2300 RA Leiden, Netherlands
[4] Catholic Univ Nijmegen, Inst Theoret Phys, Mat Res Inst, NL-6525 ED Nijmegen, Netherlands
关键词
D O I
10.1021/jp0134087
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
We present extensive theoretical calculations of the geometric and electronic properties of neutral and ionized III-V (Gap, GaAs, GaN, AlAs, and AIP) fullerene-like clusters of the type IIIxVx +/-4 with a number of atoms up to 52, on the basis of density functional theory. This study predicts the stability of heterofullerenes formed by all of these compounds, with the exception of GaN. We analyze the behavior of the energy gap and of the cohesive energy per atom as a function of the size and composition of the III-V fullerene and in comparison with previous theoretical calculations for BN fullerenes.
引用
收藏
页码:12477 / 12480
页数:4
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