A theoretical study of acrylonitrile adsorption on Si(001)

Abstract

The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrile on Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory. In the recent literature it is proposed the interaction of acrylonitrile with Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the two outer atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; between other geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a large number of configurations our calculations favor the planar cycloaddition through the terminal N and C atoms on the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally.

Density functional theory study of the structure and vibrational modes of acrylonitrile adsorbed on Cu(100)

“…[26][27][28][29][30][31] Therefore, it is technologically important to increase the knowledge of ACN adsorption on metal surfaces. Interaction and reactivity of ACN with silicon surfaces have been also studied [32][33][34][35][36] due to the interest to create new interfacial chemical bonds that would potentially add new functionalities to the semiconductor technology. Other important process with industrial applications is the catalysis of propane amoxidation for the synthesis of acrylonitrile on oxide surfaces.…”

Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface

“…1 The number of ways in which an organic molecule may react with silicon is huge ͓see for instance the study of Seino et al 2 on the chemisorption of pyrrole and polypyrrolle on Si͑100͔͒. Hence it is not surprising that a number of experimental and theoretical studies [3][4][5][6][7][8][9][10][11][12] have been devoted to the adsorption of acrylonitrile on Si͑001͒. The next step will be the determination of reaction paths.…”