Hydrogen interaction with fullerenes: From C20 to graphene

被引：27

作者：

Vehvilainen, T. T. ^{[1
]}

Ganchenkova, M. G. ^{[1
]}

Oikkonen, L. E. ^{[1
]}

Nieminen, R. M. ^{[1
]}

机构：

[1] Aalto Univ, COMP, Dept Appl Phys, Sch Sci, FI-00076 Espoo, Finland

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 08期

基金：

芬兰科学院;

关键词：

TOTAL-ENERGY CALCULATIONS; STORAGE; C-60; POINTS;

D O I：

10.1103/PhysRevB.84.085447

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The paper presents a systematic study of the trends in the interaction of hydrogen with carbon fullerenes versus their curvature, where graphene is taken as the limit of zero curvature. The efficiency of hydrogen incapsulation in fullerenes, penetration into them, and adsorption on their surface are analyzed and discussed. The effects on magnetism are also considered; in particular, it is shown that hydrogen adsorption to some fullerenes induces magnetism to initially nonmagnetic systems. In addition, highly hydrogen-saturated fullerenes are examined and the suitability of fullerenes for hydrogen storage is discussed.

引用

页数：7

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