A DFT STUDY OF NMR PARAMETERS FOR MGO NANOTUBES

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FARAHANI M.; GHASEMI Z.; SEIF A.

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Journal Paper

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Journal: International Journal of Nano Dimension Year:2013 | Volume:4 | Issue:1 (13) Page(s): 1-5

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Title

A DFT STUDY OF NMR PARAMETERS FOR MGO NANOTUBES

Author(s)

FARAHANI M. | GHASEMI Z. | SEIF A. | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORY (DFT)

MAGNESIUM OXIDE NANOTUBES

CHEMICAL SHIELDING

NUCLEAR MAGNETIC RESONANCE(NMR)

Abstract

Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic CHEMICAL SHIELDING parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimized structures for the first time. The calculated CS parameters indicated that the Mg atoms cause slight changes of electronic environment in the MgONT structures, but the changes for the O atoms are more significant. Results indicated that the zigzag MgONTs could be considered a more reactive material than the armchair model for interactions with other atoms or molecules.

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APA: Copy

FARAHANI, M., GHASEMI, Z., & SEIF, A.. (2013). A DFT STUDY OF NMR PARAMETERS FOR MGO NANOTUBES. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 4(1 (13)), 1-5. SID. https://sid.ir/paper/322167/en

Vancouver: Copy

FARAHANI M., GHASEMI Z., SEIF A.. A DFT STUDY OF NMR PARAMETERS FOR MGO NANOTUBES. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2013;4(1 (13)):1-5. Available from: https://sid.ir/paper/322167/en

IEEE: Copy

M. FARAHANI, Z. GHASEMI, and A. SEIF, “A DFT STUDY OF NMR PARAMETERS FOR MGO NANOTUBES,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 4, no. 1 (13), pp. 1–5, 2013, [Online]. Available: https://sid.ir/paper/322167/en

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