期刊
ACS NANO
卷 9, 期 5, 页码 5391-5404出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.5b01164
关键词
integer charge transfer; density functional theory; alkali halides; copper; TCNE; charge localization; growth; work function; coverage dependence
类别
资金
- Deutsche Forschungsgemeinschaft (DFG) [SFB 951]
- Austrian Science Fund (EWE) through Erwin-Schrodinger Grant [J 3258-N20]
- Austrian Science Fund (FWF) [J 3285] Funding Source: researchfish
Semilocal and hybrid density functional theory was used to study the charge transfer and the energy-level alignment at a representative interface between an extended metal substrate and an organic adsorbate layer. Upon suppressing electronic coupling between the adsorbate and the substrate by inserting thin, insulating layers of NaCl, the hybrid functional localizes charge. The laterally inhomogeneous charge distribution resulting from this spontaneous breaking of translational symmetry is reflected in observables such as the molecular geometry, the valence and core density of states, and the evolution of the work function with molecular coverage, which we discuss for different growth modes. We found that the amount of charge transfer is determined, to a significant extent, by the ratio of the lateral spacing of the molecules and their distance to the metal. Therefore, charge transfer does not only depend on the electronic structure of the individual components but, just as importantly, on the interface geometry.
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