Issue 13, 2019

Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)

Abstract

Ultrathin oxidic layers of Mo (i.e. O/Mo) on the Au(111) substrate are investigated using first-principles density-functional theory calculations. Various polymorphic structural models of these O/Mo layers are proposed and compared with previous experimental results – covering both spectroscopic and microscopic approaches of characterization. We find that, through the control of metal–oxygen coordination in these ultrathin oxidic O/Mo films on Au(111), the oxidation state of Mo atoms in the O/Mo layers can be modulated and reduced without intentional creation of oxygen vacancies. This is also assisted by a charge transfer mechanism from the Au substrate to these oxidic films, providing a direct means to tune the surface electronic properties of ultrathinoxide films on metal substrates.

Graphical abstract: Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)

Supplementary files

Article information

Article type
Paper
Submitted
20 Dec 2018
Accepted
01 Mar 2019
First published
05 Mar 2019

Nanoscale, 2019,11, 6023-6035

Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)

T. Lee, Y. Lee, K. Palotás, G. Lee, C. Stampfl and A. Soon, Nanoscale, 2019, 11, 6023 DOI: 10.1039/C8NR10278C

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