TY - JOUR
T1 - Double-walled carbon nanotube deformation by interacting with a nickel surface
T2 - A DFT study
AU - Usuga, Andres Felipe
AU - Correa, Julian D.
AU - Gallego, Jaime
AU - Espinal, Juan F.
N1 - Funding Information:
Authors would like to thank COLCIENCIAS , University of Antioquia , and University of Medellin for financial support of the research project 111571250555 by contract FP44842-379-2016 .
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2020/3
Y1 - 2020/3
N2 - The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.
AB - The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.
KW - dipole formation
KW - structural deformation
KW - van der Waals interaction
UR - http://www.scopus.com/inward/record.url?scp=85076670739&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2019.109457
DO - 10.1016/j.commatsci.2019.109457
M3 - Artículo
AN - SCOPUS:85076670739
SN - 0927-0256
VL - 174
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 109457
ER -