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Hydrogen adsorption in capped armchair edge (5,5) carbon nanotubes
Setiadi A.a,b, Alam M.S.a,c, Muttaqien F.a,b, Saito M.a
a Division of Mathematical and Physical Sciences, Graduate School of Natural Science and Technology, Kanazawa University, Japan
b Department of Computational Science, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Indonesia
c Directorate of Secondary and Higher Education, Ministry of Education, Bangladesh
[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]We carry out first-principles calculations of the atomic hydrogen adsorption on capped armchair edge (5,5) carbon nanotubes (CNT) by using density functional theory calculations based on the spin polarized generalized gradient approximation. Based on the calculated binding energies of the hydrogen atoms, we find that the cap region is easily hydrogenated compared with the tube region. Odd numbers of hydrogen atoms induce the magnetic moment of 1μB, whereas the even numbers of hydrogen atoms lead to nonmagnetism. Based on the energetics, we expect that the hydrogenation process is as follows: when the hydrogen atoms are adsorbed one by one, the zigzag line arrangement of the cap region is first formed, then two zigzag lines are expected to be extended to the tube region. © 2013 The Japan Society of Applied Physics.[/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]Atomic hydrogen,First-principles calculation,Generalized gradient approximations,Hydrogen adsorption,Hydrogen atoms,Hydrogenation process,Spin-polarized,Zigzag lines[/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][/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/10.7567/JJAP.52.125105[/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]