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Molecules 2015, 20(12), 21636-21657; doi:10.3390/molecules201219769

Symmetry Breaking of B2N(−, 0, +): An Aspect of the Electric Potential and Atomic Charges

Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran
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Author to whom correspondence should be addressed.
Academic Editors: Derek J. McPhee, Philippe Miele and Zheng Liu
Received: 6 August 2015 / Revised: 16 October 2015 / Accepted: 29 October 2015 / Published: 3 December 2015
(This article belongs to the Special Issue Boron Nitride: Synthesis and Application)
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Abstract

In this study, the three forms of B2N(−, 0, +)—radical, anion and cation—have been compared in terms of electric potential and atomic charges, ESP, rather than the well-known cut of the potential energy surface (PES). We have realized that the double minimum of the BNB radical is related to the lack of the correct permutational symmetry of the wave function and charge distribution. The symmetry breaking (SB) for B2N(0, +) exhibits energy barrier in the region of (5–150) cm−1. The SB barrier goes through a dynamic change with no centrosymmetric form which depends on the wave function or charge distribution. In spite of A ˜ 2 Σ g + exited state, the B ˜ 2 ∏ g excited configuration contributes to the ground state ( B ˜ 2 ∏ g − X ˜ 2 Σ u + ) for forming radicals. The SB did not occur for the anion form (B2N(−)) in any electrostatic potential and charges distribution. Finally, we have modified the Columbic term of the Schrödinger equation to define the parameters “αα' and ββ'” in order to investigate the SBs subject. View Full-Text
Keywords: symmetry breaking; electric potential; atomic charges; Boron Nitride compounds; h-BN sheet symmetry breaking; electric potential; atomic charges; Boron Nitride compounds; h-BN sheet
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Monajjemi, M.; Bagheri, S.; Moosavi, M.S.; Moradiyeh, N.; Zakeri, M.; Attarikhasraghi, N.; Saghayimarouf, N.; Niyatzadeh, G.; Shekarkhand, M.; Khalilimofrad, M.S.; Ahmadin, H.; Ahadi, M. Symmetry Breaking of B2N(−, 0, +): An Aspect of the Electric Potential and Atomic Charges. Molecules 2015, 20, 21636-21657.

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