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

页码：400 / 403

页数：4

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