First-principles calculations of hydrogen monomers and dimers adsorbed in graphene and carbon nanotubes
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Abstract
By using first-principles electronic structure calculations, we study hydrogen monomers and dimers in graphene, the armchair edge (5; 5) carbon nanotube (CNT), and the zigzag edge (10; 0) CNT. We find that the monomers in the above three carbon nanomaterials have a magnetic moment of 1μB. In the case of the CNTs, the hydrogen atoms are located on the outer side of the CNTs. In the most stable structures of the dimers in the above three carbon materials, the two hydrogen atoms are bonded to host carbon atoms which are nearest-neighbors. In the case of graphene, the two atoms are located on opposite sides, whereas in the case of the armchair edge (5; 5) CNT and zigzag edge (10; 0) CNT, both hydrogen atoms are located on the outer side. The electronic structures of the most stable geometries are found to be nonmagnetic. However, when the two hydrogen atoms are bonded to second-nearest-neighbor carbon atoms, the magnetic moment is found to be 2μB. © 2013 The Physical Society of Japan.
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Journal
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 82 (4), 044702-, 2013-04-01
Physical Society of Japan 日本物理学会 (JPS)
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Details 詳細情報について
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- CRID
- 1050564285895818496
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- NII Article ID
- 120005254049
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- NII Book ID
- AA00704814
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- ISSN
- 00319015
- 13474073
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- NDL BIB ID
- 024405101
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- NDL
- Crossref
- CiNii Articles
- KAKEN