Quasi-One-Dimensional Free-Electron-Like States Selected by Intermolecular Hydrogen Bonds at the Glycine/Cu(100) Interface
Linwei Zhou1†, Chen-Guang Wang1†, Zhixin Hu2, Xianghua Kong1,3, Zhong-Yi Lu1, Hong Guo3, and Wei Ji1*
1Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China 2Center for Joint Quantum Studies and Department of Physics, Institute of Science, Tianjin University, Tianjin 300350, China 3Centre for the Physics of Materials and Department of Physics, McGill University, 3600 University Street, Montreal, QC, H3A 2T8, Canada
Abstract：We carry out ab initio density functional theory calculations to study manipulation of electronic structures of self-assembled molecular nanostructures on metal surfaces by investigating the geometric and electronic properties of glycine molecules on Cu(100). It is shown that a glycine monolayer on Cu(100) forms a two-dimensional hydrogen-bonding network between the carboxyl and amino groups of glycine using a first principles atomistic calculation on the basis of a recently found structure. This network includes at least two hydrogen-bonding chains oriented roughly perpendicular to each other. Through molecule–metal electronic hybridization, these two chains selectively hybridized with the two isotropic degenerate Cu(100) surface states, leading to two anisotropic quasi-one-dimensional surface states. Electrons occupying these two states can near-freely move from a molecule to its adjacent molecules directly through the intermolecular hydrogen bonds, rather than mediated by the substrate. This results in the experimentally observed anisotropic free-electron-like behavior. Our results suggest that hydrogen-bonding chains are likely candidates for charge conductors.
Lin N, Stepanow S, Ruben M and Barth J V 2009 Surface-Confined Supramolecular Coordination Chemistry in Templates in Chemistry III ed Broekmann P, Dotz K H and Schalley C A (Berlin: Springer-Verlag) vol 287 p 1
2020, Vol. 37 
