Interaction between F2 gas with the pristine and 3C-doped(4, 4) armchair boron phosphide nanotubes: a DFT study

In this research, the structure, quantum and NQR (Nuclear quadrupole resonance)parameters of F2 gas adsorption on the pristine and 3C-doped (4,4) armchair models of boron phosphide nanotubes (BPNTs) have been investigated in the framework of density functional theory. For this purpose, at the first step, four models for F2 adsorption on the inner and outer surfaces of pristine and 3C-doped BPNTS are considered and then all structures are optimized by using Gaussian 03 program package. The optimized structures are used to calculate the quantum and NQR parameters. The calculated results reveal that the adsorption energy of pristine and 3C-doped models of BPNTs are exothermic and adsorption process is a physisorption process due to the weak Van der Waals interaction. The substitution of three carbons with three B atoms of nanotube decreases significantly the adsorption energies. The F2 adsorption and 3C-doping decrease the band gap, global hardness, and ionization potential of the pristine BPNTs. The calculated NQR parameters of all the models show that CQ and &etaQ values of the first layer are larger than those of the other layers.