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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus

IMPACT FACTOR 2017: 1.414

CiteScore 2018: 1.15

SCImago Journal Rank (SJR) 2018: 0.370
Source Normalized Impact per Paper (SNIP) 2018: 0.431

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Volume 65, Issue 10


A Computational NMR Study of Boron Phosphide Nanotubes

Mahmoud Mirzaei
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-2010-1010

Structural properties of two representative (4,4) armchair and (6,0) zigzag boron phosphide nanotubes (BP-NTs) are studied by density functional theory (DFT) calculations. To this aim, both structures and also the equivalent layer-like structures are individually optimized; afterwards, the boron-11 and phosphorous-31 chemical shielding (CS) tensors are calculated in the optimized structures. The calculated energies indicate that tubular structures are stabilized and the CS tensors are divided into some layers based on equality of electronic properties in the structures. All computations are performed by Gaussian 98 program package.

Keywords: Boron Phosphide; Nanotube; Density Functional Theory; Chemical Shielding

About the article

Received: 2009-02-16

Revised: 2010-01-20

Published Online: 2014-06-02

Published in Print: 2010-10-01

Citation Information: Zeitschrift für Naturforschung A, Volume 65, Issue 10, Pages 844–848, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-2010-1010.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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