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
收藏
页码：374 / 379
页数：6
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