skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on October 12, 2019

Title: Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory

Atomic-scale defects on the surface of Cu 2 O(111) are characterized through UHV STM measurements, DFT calculations and STM simulations.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2] ;  [3] ; ORCiD logo [4] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Center for Nanoscale Materials, Argonne National Laboratory, Argonne, USA
  2. Centre of Excellence in Exciton Science, UNSW, Sydney, Australia, Monash University
  3. Department of Chemistry, Northwestern University, Evanston, USA
  4. Department of Chemistry, Northwestern University, Evanston, USA, Chemical Sciences and Engineering Division
Publication Date:
Grant/Contract Number:
AC02-06CH11357; FG02-09ER16109; DE AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 43; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1479122

Zhang, Rui, Li, Liang, Frazer, Laszlo, Chang, Kelvin B., Poeppelmeier, Kenneth R., Chan, Maria K. Y., and Guest, Jeffrey R.. Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory. United Kingdom: N. p., Web. doi:10.1039/C8CP06023A.
Zhang, Rui, Li, Liang, Frazer, Laszlo, Chang, Kelvin B., Poeppelmeier, Kenneth R., Chan, Maria K. Y., & Guest, Jeffrey R.. Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory. United Kingdom. doi:10.1039/C8CP06023A.
Zhang, Rui, Li, Liang, Frazer, Laszlo, Chang, Kelvin B., Poeppelmeier, Kenneth R., Chan, Maria K. Y., and Guest, Jeffrey R.. 2018. "Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory". United Kingdom. doi:10.1039/C8CP06023A.
@article{osti_1479122,
title = {Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory},
author = {Zhang, Rui and Li, Liang and Frazer, Laszlo and Chang, Kelvin B. and Poeppelmeier, Kenneth R. and Chan, Maria K. Y. and Guest, Jeffrey R.},
abstractNote = {Atomic-scale defects on the surface of Cu 2 O(111) are characterized through UHV STM measurements, DFT calculations and STM simulations.},
doi = {10.1039/C8CP06023A},
journal = {Physical Chemistry Chemical Physics},
number = 43,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {11}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996