Physical chemistry
The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs

Mahdi Rezaei Sameti; Fateme Ataeifar

Volume 6, Issue 3, pp. 218-324, Serial No. 20 , July 2018, , Pages 280-292

Abstract
  In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN ...  Read More

The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs