Effect of substitutional atoms in carbon nanocones

被引：17

作者：

Azevedo, S ^{[1
]}

机构：

[1] Univ Estadual Feira de Santana, Dept Fis, BR-44031460 Feira De Santana, Ba, Brazil

来源：

PHYSICS LETTERS A | 2004年 / 325卷 / 3-4期

关键词：

nanocone; defect; energy;

D O I：

10.1016/j.physleta.2004.03.065

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We apply first-principles calculations to investigate the effect of introducing substitutional boron or nitrogen in carbon nanocones. The studies involve carbon nanocones with one and two pentagons in the tip. Nitrogen is shown to lower the energy of pentagon defect, while boron increases. On the other hand boron substitutional, on the pentagon, lowers the gap energy by 0.95 eV, while nitrogen increases by 0.06 eV. This suggests that the substitutional impurity could affect optical properties of carbon nanocones. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：283 / 286

页数：4

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