Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
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DOI：
10.1103/physrevb.77.035427
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发表时间：
2008-01-01
影响因子：
3.7
通讯作者：
Lichtenstein, A. I.
中科院分区：
文献类型：
--
作者：
Boukhvalov, D. W.;Katsnelson, M. I.;Lichtenstein, A. I.
对氢化单层、双层和多层石墨烯的电子结构、总能量、结构畸变和磁性进行密度泛函计算。研究发现，氢诱发的磁性只能在非常低的氢浓度（单原子状态）下存在，而具有优化结构的氢对通常是非磁性的。计算作为氢浓度函数的化学吸附能，以及氢结合和释放的能垒。结果证实石墨烯可以成为储氢材料。讨论了石墨烯、纳米管和块状石墨的氢化之间的差异。
Density-functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multilayer graphenes are performed. It is found that hydrogen-induced magnetism can survive only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a function of hydrogen concentration is calculated, as well as energy barriers for hydrogen binding and release. The results confirm that graphene can be perspective material for hydrogen storage. Difference between hydrogenation of graphene, nanotubes, and bulk graphite is discussed.