Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

Confinement induced binding interaction patterns for noble gas atoms (He-n/m, Ar-n, Kr-n; n=2, m=3) atoms inside pristine and -BN doped (3,3) single walled carbon nanotube (SWCNT) have been studied through density functional theory calculations. The kinetic stability for He dimer and trimer has been investigated at 100 K and 300 K through an ab initio molecular dynamics simulation. The positive role of doping in SWCNT in enhancing the nature of interaction as well as the kinetic stability of the said systems has been found. (C) 2014 Elsevier B.V. All rights reserved.