Borospherene nanostructure as CO and NO sensor - A first-principles study

Using density functional theory, the electronic and adsorption behavior of CO and NO on borospherene is studied. The electronic and structural stability of borospherene is confirmed in terms of density of states spectrum and formation energy. The adsorption behavior is explored using adsorption energy, energy gap, charge transfer and average energy gap variation. The change in the projected density of states and charge transfer between CO and NO molecules and borospherene is observed upon adsorption of gas molecules. Moreover, the adsorption of NO molecules is found be to be more favorable rather than CO on borospherene. The adsorption site of CO and NO on borospherene is analyzed in atomistic level. The findings show that borospherene can be used for the development of chemical nanosensor to detect CO and NO molecules. (C) 2017 Elsevier Ltd. All rights reserved.