[vc_empty_space][vc_empty_space]
First-principles calculations of hydrogen monomers and dimers adsorbed in graphene and carbon nanotubes
Alam M.S.a,b, Muttaqien F.c, Setiadi A.a,c, Saito M.a
a Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Japan
b Ministry of Education, Bangladesh
c Department of Computational Science, Bandung Institute of Technology, Indonesia
d Collaborative Research Center for Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, Japan
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Carbon nanotube,First-principles study,Graphene,Hydrogen impurity[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.7566/JPSJ.82.044702[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]