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First-principles study of interfacial interaction between carbon nanotube and Al2O3(0001)
Aditya I.D.a,b, Matsunaka D.c, Shibutani Y.a, Yamamoto G.d
a Department of Applied Physics, Osaka University, Osaka, 565-0871, Japan
b Department of Physics, Institut Teknologi Bandung, Bandung, 40132, Indonesia
c Department of Mechanical Systems Engineering, Shinshu University, Nagano, 380-8553, Japan
d Department of Aerospace Engineering, Tohoku University, Sendai, 980-8579, 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]© 2017 Author(s).In this study, using first-principles calculations, we investigated the interfacial nature between single-walled carbon nanotubes (CNTs) and clean Al2O3(0001) surfaces. The calculation results showed that the adhesive energy of CNTs and clean Al2O3(0001) depends on the diameter of CNTs. The structures of the CNTs adsorbed on Al-terminated Al2O3(0001) do not drastically change from those before adsorbing. C atoms of CNTs interacted with the topmost Al atom of Al2O3(0001) by forming covalent bonding. In the case of the O-terminated Al2O3(0001), small-diameter CNTs have strong interaction, which comes from the opening of CNTs catalytically induced by the O-terminated surface and the subsequent formation of mixed covalent-ionic bonding between C and O atoms. This strong interfacial interaction also leads to significant charge transfer from the CNTs to the O-terminated Al2O3(0001). The strong interfacial interaction of small diameter CNTs with the O-terminated Al2O3(0001) would be a possible mechanism for the successful Al2O3 composite reinforced with CNTs.[/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]Adhesive energy,Calculation results,Covalent bonding,First-principles calculation,First-principles study,Interfacial interaction,Possible mechanisms,Strong interaction[/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/10.1063/1.4973741[/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]