A DFT study on nitric oxide (NO) monitoring via borospherene (B40)

In this work the adsorption of NO molecule on the surface of borospherene is investigatedusing DFT calculation for testing its potential capability as nanosensors. It is found that theNO is favorably chemisorbed on the borospherene, with adsorption energy -0.85 eV at M06-2X/6-31+G(d) level together with significant electronic response.