A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

Hamid Hafizi; Alireza Najafi Chermahini; Gholamhossein Mohammadnezhad; Abbas Teimouri

doi:10.1016/j.apsusc.2014.12.126

A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

Hamid Hafizi, Alireza Najafi Chermahini, Gholamhossein Mohammadnezhad, Abbas Teimouri

Research output: Contribution to journal › Article › peer-review

Abstract

The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4,4), (5,5), (6,6), and (7,7) single-walled carbon nanotubes (SWCNTs) has been theoretically investigated. The molecule has been located in different modes including parallel, perpendicular, and oblique on the outer surface of carbon nanotubes. The physisorption of amphetamine onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region. The adsorption energies for the parallel and oblique modes found in the range of -1.13 to -1.88 and -1.27 to -2.01 kcal/mol, respectively. Projected density of states (PDOS) and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than amphetamine molecule.

Original language	English
Pages (from-to)	87-93
Number of pages	7
Journal	Applied Surface Science
Volume	329
DOIs	https://doi.org/10.1016/j.apsusc.2014.12.126
Publication status	Published - 28 Feb 2015
Externally published	Yes

Keywords

Adsorption
Amphetamine
DFT
HOMO-LUMO energies
Single-walled carbon nanotubes

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10.1016/j.apsusc.2014.12.126

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title = "A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes",

abstract = "The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4,4), (5,5), (6,6), and (7,7) single-walled carbon nanotubes (SWCNTs) has been theoretically investigated. The molecule has been located in different modes including parallel, perpendicular, and oblique on the outer surface of carbon nanotubes. The physisorption of amphetamine onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region. The adsorption energies for the parallel and oblique modes found in the range of -1.13 to -1.88 and -1.27 to -2.01 kcal/mol, respectively. Projected density of states (PDOS) and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than amphetamine molecule.",

keywords = "Adsorption, Amphetamine, DFT, HOMO-LUMO energies, Single-walled carbon nanotubes",

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doi = "10.1016/j.apsusc.2014.12.126",

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AU - Hafizi, Hamid

AU - Najafi Chermahini, Alireza

AU - Mohammadnezhad, Gholamhossein

AU - Teimouri, Abbas

PY - 2015/2/28

Y1 - 2015/2/28

N2 - The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4,4), (5,5), (6,6), and (7,7) single-walled carbon nanotubes (SWCNTs) has been theoretically investigated. The molecule has been located in different modes including parallel, perpendicular, and oblique on the outer surface of carbon nanotubes. The physisorption of amphetamine onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region. The adsorption energies for the parallel and oblique modes found in the range of -1.13 to -1.88 and -1.27 to -2.01 kcal/mol, respectively. Projected density of states (PDOS) and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than amphetamine molecule.

AB - The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4,4), (5,5), (6,6), and (7,7) single-walled carbon nanotubes (SWCNTs) has been theoretically investigated. The molecule has been located in different modes including parallel, perpendicular, and oblique on the outer surface of carbon nanotubes. The physisorption of amphetamine onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region. The adsorption energies for the parallel and oblique modes found in the range of -1.13 to -1.88 and -1.27 to -2.01 kcal/mol, respectively. Projected density of states (PDOS) and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than amphetamine molecule.

KW - Adsorption

KW - Amphetamine

KW - DFT

KW - HOMO-LUMO energies

KW - Single-walled carbon nanotubes

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JO - Applied Surface Science

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A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

Abstract

Keywords

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