Evolution detection of phenol by pristine BN nanocone: chemical quantum study

Structural Chemistry - In order to evaluate the electrical response of boron nitride nanocones (BNNCs) to phenol gas, density functional theory (DFT) calculations are employed. The sensitivity and...     

Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne

Structural Chemistry - The Br2 and Cl2 interaction with the intrinsic and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel...