CFx: A first-principles study of structural patterns arising during synthetic growth

被引：43

作者：

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

Goyenola, C. ^{[1
]}

Schmidt, S. ^{[1
]}

Hultman, L. ^{[1
]}

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 516卷 / 1-3期

基金：

欧洲研究理事会;

关键词：

AMORPHOUS-CARBON FILMS; MAGNETIC-PROPERTIES; STABILITY; DEPOSITION; PRECURSORS; EVOLUTION; NITRIDE; C48N12;

D O I：

10.1016/j.cplett.2011.09.045

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：

Structural and bonding patterns arising from the incorporation of fluorine atoms in a graphene-like network relevant to the deposition of carbon fluoride (CFx) films were addressed by first-principles calculations. We find that large N-member (N = 8-12) rings, defects by sheet branching, and defects associated with bond rotation pertain to CFx. The cohesive energy gains associated with these patterns are similar to 0.2-0.4 eV/at., which is similar to those for a wide range of defects in other C-based nanostructured solids. Fullerene-like CFx is predicted for F concentrations below similar to 10 at.%, while CFx compounds with higher F content are predominantly amorphous or polymeric. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：62 / 67

页数：6

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