Atomic and electronic structure of an epitaxial Nb2O3 honeycomb monolayer on Au(111)

Article

关键词: SCANNING-TUNNELING-MICROSCOPY;    ULTRATHIN TIOX FILMS;    THIN-FILMS;    OXIDE;    STABILITY;    LAYER;    CR;   

DOI  :  10.1103/PhysRevB.100.125408

来源: SCIE

【 摘 要 】

The experimental discovery and theoretical analysis of an epitaxial (2 x 2) honeycomb Nb(2)O(3 )monolayer on a Au(111) surface is reported. The oxide monolayer is grown by Nb deposition and subsequent annealing in an oxidizing atmosphere. Scanning tunneling microscopy (STM) images show that the films form a well-ordered honeycomb lattice, and low energy electron diffraction patterns confirm that the films adopt a (2 x 2) periodicity with respect to the Au(111) substrate. Density functional theory (DFT) modeling shows that the Nb atoms are located in Au(111) threefold hollow sites and the O atoms are located in on-top positions. DFT also demonstrates the existence of a strong interfacial interaction characterized by a large electron transfer towards the Au substrate, an increase of the Nb oxidation state, and substantial film rumpling. High-resolution STM images, supported by simulations, are able to discriminate between Nb atoms adsorbed in fcc or hcp hollow sites on the Au(111) substrate.

【 授权许可】

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