Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study

被引：4

作者：

Haldar, Soumyajyoti ^{[1
]}

Bhandary, Sumanta ^{[1
]}

Bhattacharjee, Satadeep ^{[1
]}

Eriksson, Olle ^{[1
]}

Kanhere, Dilip ^{[2
]}

Sanyal, Biplab ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden

[2] Cent Univ Rajasthan, Dept Phys, Dist Ajmer 305801, Rajasthan, India

来源：

SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 18期

关键词：

Graphene; Functionalization; Magnetism; Density functional theory; BORON-NITRIDE; STABILITY;

D O I：

10.1016/j.ssc.2012.06.028

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the case of unreconstructed 6-6 zigzag edges, in agreement with previous theoretical results. Thermodynamical calculations reveal the relative stability of single and dihydro-genated edges under different temperatures and chemical potential of hydrogen gas. From phonon calculations, we find that the lowest optical phonon modes are hardened due to 5-7 edge reconstruction compared to the 6-6 unreconstructed hydrogenated edges. Finally, edge functionalization by Fe atoms reveals a dimerized Fe chain structure along the edges. The magnetic exchange coupling across the edges varies between ferromagnetic and antiferromagnetic ones with the variation of the width of the nanoribbons. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1719 / 1724

页数：6

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