Pablo A Denis, Jose A S Laranjeira, Julio R Sambrano
Computational simulations through density functional theory in conjunction with M06-L and HSE functional have been carried out to investigate the chemical reactivity of the germanene monolayer. It is exceptionally reactive, with an average reaction energy of -60.4 kcal mol-1 for the nineteen functional groups considered: H, F, Cl, Br, O, S, Se, Ge, OH, SH, CH3 , CF3 , NH, NH2 , C6 H5 , C6 H4 , CCl2 , CBr2 , and the azomethine ylide. The results indicate that oxygen is the most reactive reagent (-96.9 kcal mol-1 ), followed by fluorine (-83...
April 17, 2024: Physical Chemistry Chemical Physics: PCCP