Nitrogen in graphite and carbon nanotubes: Magnetism and mobility

被引：133

作者：

Ma, YC ^{[1
]}

Foster, AS ^{[1
]}

Krasheninnikov, AV ^{[1
]}

Nieminen, RM ^{[1
]}

机构：

[1] Aalto Univ, Phys Lab, Helsinki 02015, Finland

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.72.205416

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use ab initio methods to study the atomic, electronic, and magnetic structure of nitrogen impurities in graphite and carbon nanotubes. We show that the probable configurations for the N impurity atoms are bridgelike adatoms on graphene sheets/nanotubes, substitutional sites and intercalated N-2 molecules. We further calculate the migration energy barrier for an N adatom on the graphite surface and the activation energy for the coalescence of two N adatoms into a molecule, which are 1.1 eV and 0.8 eV, respectively. We also find that the N adatom has a magnetic moment of 0.6 mu(B) and that substitutional N enhances the magnetism of C adatoms on graphite and nanotubes, acting as a general promoter of magnetism in carbon systems.

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页数：6

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