The nuclear quadrupole resonance and quantum study of interaction oxygen gas with pristine and Ga-doped of Boron phosphide nanotube

In this work, the effects of Ga-doped and O2 interaction with Boron phosphide nanotube (BPNTs) are investigated by using density function theory. For this aims, we considered 8 different configurations for interaction of O2 gas on the outer and inner surface of pristine and Ga doped of BPNTs. In order to understand the deeper insight into the nature and strength of nanotube/O2 interaction the quantum, NMR, NQR and NBO parameters are calculated. The adsorption energy of O2 gas on the surface of BPNTs at all models is negative and results reveal that all process energetically is favourable and exothermic. The calculated results suggested that the Ga-doped of BPNTs is a good candidate to adsorption and detection of O2 gas

کلیدواژه ها:

BPNTs ، DFT ، O2 interaction ، Ga-doped ، NQR ، NMR