Adsorption properties and quantum molecular descriptors of OCN- adsorbed on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: a computational study

作者：Baei Mohammad T^*

来源：Monatshefte fur Chemie, 2012, 143(7): 989-995.

DOI：10.1007/s00706-011-0680-6

• Boron nitride nanotubes
• Adsorption
• Binding energy
• Quantum molecular descriptors
• DFT

Density functional theory (DFT) calculations at the B3LYP/6-31G* level were performed to investigate the adsorbtion properties and quantum molecular descriptors of OCN- adsorbed on the external surface of H-capped (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes. We present the nature of the OCN- interaction in selected sites of the nanotubes. The chemical reactivity of these compounds was compared using DFT-based descriptors such as global softness, global electrophilicity, electronic chemical potential, global hardness, and electronegativity. Our results show that the pristine boron nitride nanotubes can be used as an OCN- storage medium as long as OCN- is adsorbed on the exterior walls of the nanotubes because of the high binding energy. Binding energy corresponding to adsorption of OCN(-)on the B site in the (6,0) single-walled boron nitride nanotube was calculated to be -312.3 kJ mol(-1). The calculated binding energies for OCN- in N-down orientation are higher than those in O-down orientation for all of the configurations. More efficient binding could not be achieved by increasing the nanotube diameter. Adsorption of OCN- on the (6,0) zigzag boron nitride nanotube model increases the reactivity of the model.

• 出版日期2012-7