Influence of surface chemistry on the electronic properties of graphene nanoflakes

被引：22

作者：

Chutia, Arunabhiram ^{[1
,2
]}

Cimpoesu, Fanica ^{[3
]}

Tsuboi, Hideyuki ^{[4
]}

Miyamoto, Akira ^{[5
]}

机构：

[1] Tohoku Univ, Inst Fluid Sci, Sendai, Miyagi 9808577, Japan

[2] Tohoku Univ, Adv Inst Mat Res, WPI Res Ctr, Sendai, Miyagi 9808577, Japan

[3] Inst Phys Chem, Bucharest 060021, Romania

[4] Tohoku Univ, Grad Sch Engn, Dept Appl Chem, Sendai, Miyagi 9808579, Japan

[5] Tohoku Univ, New Ind Creat Hatchery Ctr, Sendai, Miyagi 9808579, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 503卷 / 1-3期

关键词：

MOLECULAR-ORBITAL CALCULATIONS; ELECTRICAL-CONDUCTIVITY; ACTIVATED CARBON; ADSORPTION; REACTIVITY; BLACKS; SULFUR; MODEL;

D O I：

10.1016/j.cplett.2010.12.057

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：

Spin polarized density functional theory was employed to investigate the influence of organic functional groups on the electronic properties of graphene nanoflakes (GNF). We found that for -OH functionalized GNF, energy gap decreases as the number of layers is increased regardless of the stacking pattern (ABA and AAA). In the case of -SH functionalized GNF the energy gap depends on the number of layers and on the stacking pattern. The observed trends were clarified in terms of interactions between pi-electron rich beds. Our results bring new insights into engineering the properties of GNFs by modification of their surface chemistry and stacking conformation. (C) 2010 Elsevier B. V. All rights reserved.

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收藏

页码：91 / 96

页数：6

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