Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory

SURFACE SCIENCE

卷:644

Article

Johnston, Karen¹  Pekoz, Rengin²  Donadio, Davide^2,3,4,5 

[1] Univ Strathclyde, Dept Chem & Proc Engn, Glasgow G1 1XJ, Lanark, Scotland

[2] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[3] Donostia Int Phys Ctr, E-20018 Donostia San Sebastian, Spain

[4] Ikerbasque, Basque Fdn Sci, E-48011 Bilbao, Spain

[5] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

关键词: Density functional calculations;    Adsorption;    van der Waals interactions;    Platinum;   

DOI  :  10.1016/j.susc.2015.09.017

来源: Elsevier

【 摘 要 】

Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and long-range states were compared. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

Free