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Information Journal Paper

Title

A DFT STUDY OF NMR PARAMETERS FOR MGO NANOTUBES

Pages

  1-5

Keywords

DENSITY FUNCTIONAL THEORY (DFT) 
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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    Cite

    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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