Stability, Electronic and Magnetic Properties of In-Plane Defects in Graphene: A First-Principles Study

被引：200

作者：

Kattel, Shyam ^{[1
]}

Atanassov, Plamen ^{[2
]}

Kiefer, Boris ^{[1
]}

机构：

[1] New Mexico State Univ, Dept Phys, Las Cruces, NM 88003 USA

[2] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 14期

基金：

美国国家科学基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; PYROLYZED PORPHYRINS; CARBON NANOTUBES; BASIS-SET; NANORIBBONS; SEMICONDUCTORS; APPROXIMATION; ATOMS; GAS;

D O I：

10.1021/jp2121609

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 electronic and magnetic properties of graphene can be modified through combined transition-metal and nitrogen decoration of vacancies. In this study, we used density functional theory to investigate the following defect motifs: nitrogen doping, nitrogen decoration of single and double vacancies (SVs and DVs), TM-doping (TM = Co, Fe), TM adsorption on nitrogen-doped graphene, and combined TM-nitrogen chemistries in SV and DV (TM-N-x) configurations. The results show that the highest magnetic moments are supported in TM-N-x defect motifs. Among these defects, Co-N-3, Fe-N-3, and Fe-N-4 defects are predicted to show ferromagnetic spin structures with high magnetic moments and magnetic stabilization energies, as well as enhanced stability as expressed by favorable formation energies, and high TM binding energies.

引用

页码：8161 / 8166

页数：6

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