Mahjobeh Jahantab

[ 1 ] - Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach

The monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. In this work, the highly parameterized, empirical exchange–correlation functional M06–2X were employed to investigate the electronic sensitivity of pe...