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Information Journal Paper

Title

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

Pages

  1-8

Keywords

HYDROGEN SULFIDE (H2S) 
SINGLE-WALL CARBON NANOTUBE (SWCNT) 
DENSITY FUNCTIONAL THEORY (DFT) 

Abstract

 Herein, the interaction of hydrogen sulfide with inside and outside single-wall carbon nanotube of (5, 0) and (5, 5) is investigated using density functional theory at B3LYP/6-31G* level of theory in the gaseous phase by Gaussian 09. The adsorption energies, thermodynamic properties, highest occupied molecular orbital, lowest unoccupied molecular orbital, energy gaps, and partial charges of the interacting atoms are also studied during two kinds of rotation of hydrogen sulfide (H2S) molecules as vertical and horizontal to the main axes of the nanotube. For these systems, the binding energy of H2S-single-wall carbon nanotubes is low and the process is thermodynamically near-simultaneous.

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    Cite

    APA: Copy

    OFTADEH, MOHSEN, GHOLAMIAN, MARZIEH, & HADI ABDALLAH, HASSAN. (2013). INVESTIGATION OF INTERACTION HYDROGEN SULFIDE WITH (5,0) AND (5,5) SINGLE-WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY METHOD. INTERNATIONAL NANO LETTERS (INL), 3(3), 1-8. SID. https://sid.ir/paper/321360/en

    Vancouver: Copy

    OFTADEH MOHSEN, GHOLAMIAN MARZIEH, HADI ABDALLAH HASSAN. INVESTIGATION OF INTERACTION HYDROGEN SULFIDE WITH (5,0) AND (5,5) SINGLE-WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY METHOD. INTERNATIONAL NANO LETTERS (INL)[Internet]. 2013;3(3):1-8. Available from: https://sid.ir/paper/321360/en

    IEEE: Copy

    MOHSEN OFTADEH, MARZIEH GHOLAMIAN, and HASSAN HADI ABDALLAH, “INVESTIGATION OF INTERACTION HYDROGEN SULFIDE WITH (5,0) AND (5,5) SINGLE-WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY METHOD,” INTERNATIONAL NANO LETTERS (INL), vol. 3, no. 3, pp. 1–8, 2013, [Online]. Available: https://sid.ir/paper/321360/en

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