CO2 ADSORPTION ON THE SURFACE AND OPEN ENDED OF SINGLE WALL CARBON NANOTUBES (SWCNTS): A COMPARATIVE STUDY

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GHASEMI ASHRAF SADAT; BINAEIAN EHSAN; TAYEBI HABIB ALLAH; MODANLOU JOUYBARI YASNA

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Journal: International Journal of Nano Dimension Year:2016 | Volume:7 | Issue:3 Page(s): 247-253

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Title

CO2 ADSORPTION ON THE SURFACE AND OPEN ENDED OF SINGLE WALL CARBON NANOTUBES (SWCNTS): A COMPARATIVE STUDY

Author(s)

GHASEMI ASHRAF SADAT | BINAEIAN EHSAN | TAYEBI HABIB ALLAH | MODANLOU JOUYBARI YASNA | Issue Writer Certificate

Keywords

GAUSSIAN 03

NMR

NQR ADSORPTION

SWCNTS

MWCNTS

Abstract

Adsorption of CO2 on the surface of Single-wall zigzag (5, 0) and armchair (4, 4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program. Structural models were optimized and adsorption energies, band gap, charge transfer and dipole momentum were obtained to investigate the nuclear magnetic resonance (NMR) and Nuclear Quadrupole Resonance (NQR) spectroscopy parameters for (CO2-CNTs) model of zigzag (5, 0) and armchair (4, 4) SWCNTS. Comparison of the results of the zigzag and armchair models with calculated chemical shielding, electric filed gradient tensors at the sites of carbon on the surface and open ended revealed that CO2 adsorption has a dramatic effect on the electronic structure of SWCNTS and adsorption on the surface is about -1.5747eV SWCNT-S (5, 0) nanotube.

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References

A DFT STUDY ON THE NMR AND NQR CHEMICAL SHIFTS OF MOLECULES CONFINED IN BORON NITRIDE NANOTUBES

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APA: Copy

GHASEMI, ASHRAF SADAT, BINAEIAN, EHSAN, TAYEBI, HABIB ALLAH, & MODANLOU JOUYBARI, YASNA. (2016). CO₂ ADSORPTION ON THE SURFACE AND OPEN ENDED OF SINGLE WALL CARBON NANOTUBES (SWCNTS): A COMPARATIVE STUDY. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 7(3), 247-253. SID. https://sid.ir/paper/322317/en

Vancouver: Copy

GHASEMI ASHRAF SADAT, BINAEIAN EHSAN, TAYEBI HABIB ALLAH, MODANLOU JOUYBARI YASNA. CO₂ ADSORPTION ON THE SURFACE AND OPEN ENDED OF SINGLE WALL CARBON NANOTUBES (SWCNTS): A COMPARATIVE STUDY. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2016;7(3):247-253. Available from: https://sid.ir/paper/322317/en

IEEE: Copy

ASHRAF SADAT GHASEMI, EHSAN BINAEIAN, HABIB ALLAH TAYEBI, and YASNA MODANLOU JOUYBARI, “CO₂ ADSORPTION ON THE SURFACE AND OPEN ENDED OF SINGLE WALL CARBON NANOTUBES (SWCNTS): A COMPARATIVE STUDY,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 7, no. 3, pp. 247–253, 2016, [Online]. Available: https://sid.ir/paper/322317/en

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