BROWSE

Related Researcher

Author's Photo

Lee, Han Myoung
Center for Superfunctional Materials
Research Interests

ITEM VIEW & DOWNLOAD

Geometrical and Electronic Characteristics of AunO2- (n=2-7)

Cited 0 times inthomson ciCited 0 times inthomson ci
Title
Geometrical and Electronic Characteristics of AunO2- (n=2-7)
Author
Lee, Han MyoungLee, Kee HagLee, GeunsikKim, Kwang S.
Issue Date
2015-06
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.25, pp.14383 - 14391
Abstract
Most density functionals do not properly describe the characteristics of superoxide (O2-) (i.e., first two vertical electron detachment energies and the excitation energies of neutralized singlet state) of small even-numbered AunO2- clusters. However, the second-order Møller-Plesset theory (MP2) shows significant charge transfer from Au cluster anions to oxygen molecule and so provides proper electronic characteristics of superoxide of small even-numbered AunO2- clusters. This has allowed us to properly describe the properties of even-numbered AunO2- clusters. Even in the case of odd-numbered AunO2- clusters, we find that Au5- is a chemically O2-adsorbed singlet state at 0 K, against a commonly accepted physisorbed triplet state. This is further evidenced by our extensive coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] calculations, including the relativistic effect. However, the entropy effect makes the physisorbed triplet state more stable than the chemisorbed singlet state at higher temperatures, consistent with the experiment. The weak O2 binding by odd-numbered cluster anions (n = 3, 5, and 7) could be further weakened by the entropic effect, which results in van der Waals complexes at high temperatures. The present study reports the geometrical and electronic characteristics of small AunO2- (n = 2-7) clusters including isomers, which match the corresponding photoelectron spectra (PES). 2015 American Chemical Society.
URI
https://scholarworks.unist.ac.kr/handle/201301/13122
URL
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03051
DOI
10.1021/acs.jpcc.5b03051
ISSN
1932-7447
Appears in Collections:
CHM_Journal Papers
Files in This Item:
There are no files associated with this item.

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU