Article ID Journal Published Year Pages File Type
5423539 Surface Science 2011 6 Pages PDF
Abstract
► 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.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Understanding 4-bromostyrene Adsorption on the Si(001)-(1 × 2) surface: A density functional theory study
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