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Open Chemistry

formerly Central European Journal of Chemistry


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Volume 10, Issue 1

Issues

Volume 13 (2015)

A computational investigation of carbon-doped beryllium monoxide nanotubes

Ahmad Seif / Ehsan Zahedi / Goodarz Rozbahani
Published Online: 2011-11-24 | DOI: https://doi.org/10.2478/s11532-011-0115-6

Abstract

To investigate the influence of C-doping on the electrostatic structure properties in the frame work of density functional theory (DFT), we considered beryllium monoxide nanotubes (BeONTs), consisting of 60 Be and 60 O atoms. Full geometry optimizations are performed for all structures, i.e., all atoms are allowed to relax. Afterwards, the chemical shielding (CS) tensors are calculated for Be-9, O-17 and C-13 nuclei in the C-doped forms and also pristine models of the (10, 0) zigzag and (5, 5) armchair BeONTs. Formation energies indicate that C-doping of Be atom (CBe form) could be more favorable than C-doping of O atom (CO form) in both zigzag and armchair BeONTs. Gap energies and dipole moments detected the effects of dopant in the (5, 5) armchair models; however, those parameters did not indicate any significant changes in the C-doped (10, 0) zigzag BeONT models. The results show that the CS values for the Be and O atoms-contributed to the Be-C bonds or those atoms close to the C-doped region-in the CO form of BeONTs (zigzag and armchair) are changed. The same values only for the O atoms-contributed to the O-C bonds- in the CBe form of BeONTs (zigzag and armchair) are changed.

Keywords: Beryllium monoxide nanotubes; Density functional theory; carbon-doped

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About the article

Published Online: 2011-11-24

Published in Print: 2012-02-01


Citation Information: Open Chemistry, Volume 10, Issue 1, Pages 96–104, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-011-0115-6.

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© 2011 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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