Intercalation of P atoms in Fullerene-like CPx

被引：42
|
作者：
Gueorguiev, G. K. [1 ]
Czigany, Zs. [2 ]
Furlan, A. [3 ]
Stafstrom, S. [1 ]
Hultman, L. [1 ]
机构：
[1] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden
[2] Hungarian Acad Sci, Res Inst Tech Phys & Mat Sci, H-1525 Budapest, Hungary
[3] Uppsala Univ, Angstrom Lab, Dept Chem Mat, SE-75121 Uppsala, Sweden
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 501卷 / 4-6期
基金：
欧洲研究理事会; 瑞典研究理事会;
关键词：
CARBIDE THIN-FILMS; 1ST-PRINCIPLES CALCULATIONS; MAGNETIC-PROPERTIES; PHOSPHORUS; PRECURSORS; STABILITY; EVOLUTION; C48N12;
D O I：
10.1016/j.cplett.2010.11.024
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 energy cost for P atom intercalation and corresponding structural implications during formation of Fullerene-like Phosphorus carbide (FL-CPx) were evaluated within the framework of Density Functional Theory. Single P atom interstitial defects in FL-CPx are energetically feasible and exhibit energy cost of 0.93-1.21 eV, which is comparable to the energy cost for experimentally confirmed tetragon defects and dangling bonds in CPx. A single P atom intercalation event in FL-CPx can increase the inter-sheet distance from 3.39-3.62 angstrom to 5.81-7.04 angstrom. These theoretical results are corroborated by Selected Area Electron Diffraction characterization of FL-CPx samples. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：400 / 403
页数：4
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