INVESTIGATION OF THE INTERACTION OF CARBON DIOXIDE FLUID WITH INTERNAL AND EXTERNAL SINGLE-WALL CARBON NANOTUBES BY DFT

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OFTADEH M.; GHOLAMALIAN B.; HAMADANIAN M.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: JOURNAL OF NANOSTRUCTURES Year:2012 | Volume:1 | Issue:3 Page(s): 213-223

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Information Journal Paper

Title

INVESTIGATION OF THE INTERACTION OF CARBON DIOXIDE FLUID WITH INTERNAL AND EXTERNAL SINGLE-WALL CARBON NANOTUBES BY DFT

Author(s)

OFTADEH M. | GHOLAMALIAN B. | HAMADANIAN M. | Issue Writer Certificate

Keywords

ADSORPTION ENERGYQ2

CARBON NANOTUBEQ2

SWCNQ2

DFTQ2

CARBON DIOXIDE FLUIDQ2

Abstract

The effective parameters of (5, 0) and (5, 5) single-wall CARBON NANOTUBEs during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and parallel to the internal and external walls has been investigated. The carbon dioxide molecule is predicted to bind only weakly to nanotubes, and the tube-molecule interactions can be identified as physisorption. CO2 adsorption is stronger on external walls than on internal walls, and adsorption on the external wall of (5, 0) is stronger than on the external wall of (5, 5); the adsorption energies are exothermic and equal to -0.8884 and -0.0528 kcal/mol, respectively. The rotation energy barrier for (5, 5) is lower than that for (5, 0) in all rotations, therefore in these interactions (5, 5) is more active. The energy gap significantly changes in the presence of carbon dioxide molecules on the inside surface of (5, 0) and the electric conductivity is affected, but no remarkable change is observed in the electronic structure of (5, 5).

Cites

INVESTIGATION OF INTERACTION HYDROGEN SULFIDE WITH (5,0) AND (5,5) SINGLE-WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY METHOD

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APA: Copy

OFTADEH, M., GHOLAMALIAN, B., & HAMADANIAN, M.. (2012). INVESTIGATION OF THE INTERACTION OF CARBON DIOXIDE FLUID WITH INTERNAL AND EXTERNAL SINGLE-WALL CARBON NANOTUBES BY DFT. JOURNAL OF NANOSTRUCTURES, 1(3), 213-223. SID. https://sid.ir/paper/210916/en

Vancouver: Copy

OFTADEH M., GHOLAMALIAN B., HAMADANIAN M.. INVESTIGATION OF THE INTERACTION OF CARBON DIOXIDE FLUID WITH INTERNAL AND EXTERNAL SINGLE-WALL CARBON NANOTUBES BY DFT. JOURNAL OF NANOSTRUCTURES[Internet]. 2012;1(3):213-223. Available from: https://sid.ir/paper/210916/en

IEEE: Copy

M. OFTADEH, B. GHOLAMALIAN, and M. HAMADANIAN, “INVESTIGATION OF THE INTERACTION OF CARBON DIOXIDE FLUID WITH INTERNAL AND EXTERNAL SINGLE-WALL CARBON NANOTUBES BY DFT,” JOURNAL OF NANOSTRUCTURES, vol. 1, no. 3, pp. 213–223, 2012, [Online]. Available: https://sid.ir/paper/210916/en

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