First-principles calculations on the structural evolution of solid fullerene-like CPx

被引：42

作者：

Gueorguiev, G. K. ^{[1
]}

Furlan, A. ^{[1
]}

Hogberg, H. ^{[1
]}

Stafstrom, S. ^{[1
]}

Hultman, L. ^{[1
]}

机构：

[1] Linkoping Univ, IFM, Dept Phys, S-58183 Linkoping, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.05.087

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 formation and structural evolution of fullerene-like (FL) carbon phosphide (CPx) during synthetic growth were studied by first-principles calculations. Geometry optimizations and comparison between the cohesive energies suggest stability for solid FL-CP, compounds. In comparison with fullerene-like carbon nitride, higher curvature of the graphene sheets and higher density of cross-linkages between them is predicted and explained by the different electronic properties of P and N. Cage-like and onion-like structures, both containing tetragons, are found to be typical for fullerene-like CPx. Segregation of P is predicted at fractions exceeding similar to 20 at.%. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：374 / 379

页数：6

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