Symmetry Breaking of B<sub>2</sub>N<SUP>(-,0,+)</SUP>: An Aspect of the Electric Potential and Atomic Charges

MONAJJEMI, Majıd; Bagheri, Samira; Ahmadin, Hashem; Ahadi, Maryam; Moosavi, Matin S.; Moradiyeh, Nahid; Zakeri, Mina; Attarikhasraghi, Naime; Saghayimarouf, Nastaran; Niyatzadeh, Ghorban; Shekarkhand, Marzie; Khalilimofrad, Mohammad S.

doi:10.3390/molecules201219769

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

Yazarlar (12)

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

Samira Bagheri Islamic Azad University, Science And Research Branch, İran

Matin S. Moosavi
Islamic Azad University, Science And Research Branch, İran

Nahid Moradiyeh Islamic Azad University, Science And Research Branch, İran

Mina Zakeri Islamic Azad University, Science And Research Branch, İran

Naime Attarikhasraghi
Islamic Azad University, Science And Research Branch, İran

Nastaran Saghayimarouf Islamic Azad University, Science And Research Branch, İran

Ghorban Niyatzadeh
Islamic Azad University, Science And Research Branch, İran

Marzie Shekarkhand Islamic Azad University, Science And Research Branch, İran

Mohammad S. Khalilimofrad Islamic Azad University, Science And Research Branch, İran

Hashem Ahmadin Islamic Azad University, Science And Research Branch, İran

Maryam Ahadi Islamic Azad University, Science And Research Branch, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Molecules
Dergi ISSN	1420-3049 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	12-2015
Cilt / Sayı / Sayfa	20 / 12 / 21636–21657	DOI	10.3390/molecules201219769
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84954350162&partnerID=MN8TOARS

Özet

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 Ã²Σg exited state, the B² πg excited configuration contributes to the ground state (B² πg X²Σu ⁺) 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.

Anahtar Kelimeler

Atomic charges | Boron Nitride compounds | Electric potential | H-BN sheet | Symmetry breaking

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	56
Scopus	83

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

Dergi Adı	MOLECULES
Yayıncı	Multidisciplinary Digital Publishing Institute (MDPI)
Açık Erişim	Evet
E-ISSN	1420-3049
CiteScore	8,6
SJR	0,865
SNIP	1,137

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

Paylaş

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