title: Theoretical study of the reaction of acrylonitrile on Si(001).
abstract: Two recent experiments for adsorbed acrylonitrile 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 acrylonitrile resides between two dimer rows is not only thermodynamically favored over other structural models but also easily formed via a precursor where the N atom of acrylonitrile 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.
authors.affiliation: Department of Physics, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Jun-Hyung
authors.initials: JH
authors.lastname: Cho
authors.forename: Leonard
authors.initials: L
authors.lastname: Kleinman