First Principles Study of Tabun Adsorption on (6,0), (7,0), and (8,0) Boron Nitride Nanotubes

Autor:	Majid Moradian, Mohammad Reza Zardoost, Seyedeh Maryam Sadati Amiri
Rok vydání:	2021
Předmět:	chemistry.chemical_compound Dipole Adsorption Materials science chemistry Boron nitride Physical chemistry Molecule Molecular orbital Physical and Theoretical Chemistry HOMO/LUMO Tabun Natural bond orbital
Zdroj:	Russian Journal of Physical Chemistry A. 95:1892-1899
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024421090211
Popis:	In this study, we reported sensitivity of (6,0), (7,0), and (8,0) boron nitride nanotubes (BNNTs) toward tabun by using DFT method at the B3LYP/6-311G(d,p) level of the theory. Adsorption energies, DOS, HOMO/LUMO energy gaps, charge transfer, dipole moments, NBO, QTAIM, and second order perturbation energy (E2) were calculated. The most adsorption energy was obtained from the interaction of tabun and (6,0) BNNT. By evaluation of the energies we concluded that (6,0), (7,0), and (8,0) BN nanotubes are not suitable sensors for detecting tabun molecule. The obtained topological data confirmed the calculated adsorption energies.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ceb0b3056cc1af2c7b226557ff6d3679 https://doi.org/10.1134/s0036024421090211 Zobrazit plný text záznamu Full text from SpringerLink