A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
1. A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube

Mahdi Rezaei Sameti

Volume 2, Issue 4 , Autumn 2019, , Pages 399-412

http://dx.doi.org/10.26655/AJNANOMAT.2019.4.3

Abstract
  In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga‒doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory ...  Read More