First-Principles Modeling of the Polycyclic Aromatic Hydrocarbons Reduction

被引：14

作者：

Boukhvalov, D. W. ^{[1
]}

Feng, X. ^{[2
]}

Muellen, K. ^{[2
]}

机构：

[1] Korea Inst Adv Study KIAS, Sch Computat Sci, Seoul 130722, South Korea

[2] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 32期

关键词：

REVERSIBLE HYDROGENATION; GRAPHENE; MAGNETISM;

D O I：

10.1021/jp2024928

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：

Density functional theory modeling of the reduction of realistic nanographene molecules (C42H18, C48H18, and C60H24) by molecular hydrogen evidence of the presence of limits in the hydrogenation process. These limits caused the contentions between three-fold symmetry of polycyclic aromatic hydrocarbon molecules and two-fold symmetry of adsorbed hydrogen pairs. Increase in the binding energy between nanographenes during reduction is also discussed as a possible cause of the experimentally observed limited hydrogenation of studied nanographenes.

引用

页码：16001 / 16005

页数：5

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