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

共 20 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[2] Phosphorus carbide thin films: experiment and theory
Claeyssens, F
Fuge, GM
Allan, NL
May, PW
Pearce, SRJ
Ashfold, MNR
[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2004, 79 (4-6): : 1237 - 1241
[3] Binary phosphorus-carbon compounds:: The series P4C3+8n
Claeyssens, F
Oliva, JM
May, PW
Allan, NL
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 95 (4-5) : 546 - 553
[4] Laser Raman and X-ray photoelectron spectroscopy of phosphorus containing diamond-like carbon films grown by pulsed laser ablation methods
Fuge, GM
May, PW
Rosser, KN
Pearce, SRJ
Ashfold, MNR
[J]. DIAMOND AND RELATED MATERIALS, 2004, 13 (4-8) : 1442 - 1448
[5] FURLAN A, UNPUB THIN SOLID FIL
[6] First-principles calculations on the curvature evolution and cross-linkage in carbon nitride
Gueorguiev, GK
Neidhardt, J
Stafström, S
Hultman, L
[J]. CHEMICAL PHYSICS LETTERS, 2005, 410 (4-6) : 228 - 234
[7] First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride
Gueorguiev, GK
Neidhardt, J
Stafström, S
Hultman, L
[J]. CHEMICAL PHYSICS LETTERS, 2005, 401 (1-3) : 288 - 295
[8] Carbon onion growth enhanced by nitrogen incorporation
He, CN
Zhao, NQ
Shi, CS
Du, XW
Li, HJ
Cui, L
He, F
[J]. SCRIPTA MATERIALIA, 2006, 54 (10) : 1739 - 1743
[9] ELECTRICAL-CONDUCTIVITY OF AMORPHOUS HYDROGENATED CARBON
HELMBOLD, A
HAMMER, P
THIELE, JU
ROHWER, K
MEISSNER, D
[J]. PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1995, 72 (03): : 335 - 350
[10] Fullerene-like carbon nitride:: A resilient coating material
Hultman, L
Neidhardt, J
Hellgren, N
Sjöström, H
Sundgren, JE
[J]. MRS BULLETIN, 2003, 28 (03) : 194 - 202

← 1 2 →