Quasi-One-Dimensional Free-Electron-Like States Selected by Intermolecular Hydrogen Bonds at the Glycine/Cu(100)Interface

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2020,（11）
• 所属期刊栏目: CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES
• 页码范围: 75-80
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/0256-307X/37/11/117301

摘要

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.