First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride

被引:66
作者
Gueorguiev, GK [1 ]
Neidhardt, J [1 ]
Stafström, S [1 ]
Hultman, L [1 ]
机构
[1] Linkoping Univ, IFM, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
关键词
D O I
10.1016/j.cplett.2004.11.060
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
First-principles calculations were utilized to study the formation mechanisms of the fullerene-like structure in carbon nitride compounds in the context of aligned incorporation of CN precursors along edges of evolving sheets during vapor phase synthesis. The incorporation of CN dimers and cyanogen molecules promotes an initial stabilization of pentagon defects, necessary for the observed bending of graphene multilayers in these compounds. The theoretical results corroborate recent experimental findings suggesting that preformed CxNy species, besides C and N atoms and ions, play an important role during the growth of FL CNx thin films by reactive magnetron sputtering. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:288 / 295
页数:8
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