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

Taehun Lee, Yun Jae Lee, Krisztián Palotás, Giyeok Lee, Catherine Stampfl, Aloysius Soon

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)6023-6035
Number of pages13
JournalNanoscale
Volume11
Issue number13
DOIs
Publication statusPublished - 2019 Jan 1

Fingerprint

Substrates
Metals
Oxygen vacancies
Electronic properties
Density functional theory
Charge transfer
Oxygen
Atoms
Oxidation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Lee, T., Lee, Y. J., Palotás, K., Lee, G., Stampfl, C., & Soon, A. (2019). Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111). Nanoscale, 11(13), 6023-6035. https://doi.org/10.1039/C8NR10278C
Lee, Taehun ; Lee, Yun Jae ; Palotás, Krisztián ; Lee, Giyeok ; Stampfl, Catherine ; Soon, Aloysius. / Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111). In: Nanoscale. 2019 ; Vol. 11, No. 13. pp. 6023-6035.
@article{31de8feed7d9420ebffd96d4d71c206a,
title = "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.",
author = "Taehun Lee and Lee, {Yun Jae} and Kriszti{\'a}n Palot{\'a}s and Giyeok Lee and Catherine Stampfl and Aloysius Soon",
year = "2019",
month = "1",
day = "1",
doi = "10.1039/C8NR10278C",
language = "English",
volume = "11",
pages = "6023--6035",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",
number = "13",

}

Lee, T, Lee, YJ, Palotás, K, Lee, G, Stampfl, C & Soon, A 2019, 'Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)', Nanoscale, vol. 11, no. 13, pp. 6023-6035. https://doi.org/10.1039/C8NR10278C

Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111). / Lee, Taehun; Lee, Yun Jae; Palotás, Krisztián; Lee, Giyeok; Stampfl, Catherine; Soon, Aloysius.

In: Nanoscale, Vol. 11, No. 13, 01.01.2019, p. 6023-6035.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)

AU - Lee, Taehun

AU - Lee, Yun Jae

AU - Palotás, Krisztián

AU - Lee, Giyeok

AU - Stampfl, Catherine

AU - Soon, Aloysius

PY - 2019/1/1

Y1 - 2019/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85063953525&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85063953525&partnerID=8YFLogxK

U2 - 10.1039/C8NR10278C

DO - 10.1039/C8NR10278C

M3 - Article

C2 - 30869099

AN - SCOPUS:85063953525

VL - 11

SP - 6023

EP - 6035

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

IS - 13

ER -