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Title: Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of ~300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew–Burke–Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [3]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9024
Journal ID: ISSN 1932-7447
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 19; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1326825

Boschen, Jeffery S., Lee, Jiyoung, Windus, Theresa L., Evans, James W., and Liu, Da-Jiang. Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters. United States: N. p., Web. doi:10.1021/acs.jpcc.6b00829.
Boschen, Jeffery S., Lee, Jiyoung, Windus, Theresa L., Evans, James W., & Liu, Da-Jiang. Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters. United States. doi:10.1021/acs.jpcc.6b00829.
Boschen, Jeffery S., Lee, Jiyoung, Windus, Theresa L., Evans, James W., and Liu, Da-Jiang. 2016. "Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters". United States. doi:10.1021/acs.jpcc.6b00829. https://www.osti.gov/servlets/purl/1326825.
@article{osti_1326825,
title = {Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters},
author = {Boschen, Jeffery S. and Lee, Jiyoung and Windus, Theresa L. and Evans, James W. and Liu, Da-Jiang},
abstractNote = {We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of ~300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew–Burke–Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.},
doi = {10.1021/acs.jpcc.6b00829},
journal = {Journal of Physical Chemistry. C},
number = 19,
volume = 120,
place = {United States},
year = {2016},
month = {4}
}