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Title: Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

Abstract

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization. The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.

Authors:
;  [1];  [2]
  1. Electroceram Research Center, Malek Ashtar University of Technology, Shahin Shahr (Iran, Islamic Republic of)
  2. Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22597888
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 120; Journal Issue: 1; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; CARBON NANOTUBES; DENSITY FUNCTIONAL METHOD; ELECTROMAGNETIC PULSES; ELECTRONIC STRUCTURE; EXCITED STATES; GROUND STATES; LENGTH; MAGNETIC PROPERTIES; MAGNETIZATION; OPTICAL PROPERTIES; TIME DEPENDENCE

Citation Formats

Tarighi Ahmadpour, Mahdi, Rostamnejadi, Ali, and Hashemifar, S. Javad. Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study. United States: N. p., 2016. Web. doi:10.1063/1.4955221.
Tarighi Ahmadpour, Mahdi, Rostamnejadi, Ali, & Hashemifar, S. Javad. Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study. United States. doi:10.1063/1.4955221.
Tarighi Ahmadpour, Mahdi, Rostamnejadi, Ali, and Hashemifar, S. Javad. Thu . "Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study". United States. doi:10.1063/1.4955221.
@article{osti_22597888,
title = {Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study},
author = {Tarighi Ahmadpour, Mahdi and Rostamnejadi, Ali and Hashemifar, S. Javad},
abstractNote = {We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization. The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.},
doi = {10.1063/1.4955221},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 1,
volume = 120,
place = {United States},
year = {2016},
month = {7}
}