Chinese Phys. Lett. 37 117301 (2020)
Quasi-One-Dimensional Free-Electron-Like States Selected by Intermolecular Hydrogen Bonds at the Glycine/Cu(100) Interface
Linwei Zhou(周霖蔚)1,†, Chen-Guang Wang(王晨光)1,†, Zhixin Hu(胡智鑫)2, Xianghua Kong(孔祥华)1,3, Zhong-Yi Lu(卢仲毅)1, Hong Guo(郭鸿)3, and Wei Ji(季威)1,*
1 Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China
2 Center for Joint Quantum Studies and Department of Physics, Institute of Science, Tianjin University, Tianjin 300350, China
3 Centre for the Physics of Materials and Department of Physics, McGill University, 3600 University Street, Montreal, QC, H3A 2T8, Canada
† Equal contribution
* Corresponding Authors: Wei Ji（wji@ruc.edu.cn）
Abstract
We carry out ab initio density functional theory calculations to study manipulation of electronic structures of selfassembled 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.
