Theoretical study of the reaction of acrylonitrile on Si(001)

摘要

Two recent experiments for adsorbed acryhloitrile on the Si(001) surface reported different adsorption structures at 110 and 300 K.We investigate the reaction of acrylonitrile on Si(001) by first-principles density-functional calculations.We find that the so-called [4+2] structure in which acrylontrile resides between two dimer rows is not only thermodynamically favored over other structural models but alslo easily formed via a precursor where the N atom of acrylontrile is attached to the down atom of the Si dimer.The additional initial-state theory calculation for the C 1s core levels of adsorbed acrylonitrile provides an interpretation for the observed low-and room-temperature adsorption configurations in terms of the precursor and [4+2] structures,respectively.