Understanding 4-bromostyrene Adsorption on the Si(001)-(1 × 2) surface: A density functional theory study

► Adsorption properties of 4-bromostyrene (Br-Sty) on both clean and partially H-terminated the Si(001)- (1x2) surfaces were investigated by DFT calculations. ► The nudged elastic band (NEB) method was used to reveal the adsorption mechanisms of Br-Sty on different Si (001) surfaces. ► The energy barriers for each adsorption models of Br-Sty were calculated. ► Different adsorption mechanisms for Br-Sty were observed.