Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp0139437
Title: Oxygen adsorption on (111)-oriented diamond: A study with ultraviolet photoelectron spectroscopy, temperature-programmed desorption, and periodic density functional theory
Authors: Loh, K.P. 
Xie, X.N. 
Yang, S.W. 
Zheng, J.C. 
Issue Date: 23-May-2002
Citation: Loh, K.P., Xie, X.N., Yang, S.W., Zheng, J.C. (2002-05-23). Oxygen adsorption on (111)-oriented diamond: A study with ultraviolet photoelectron spectroscopy, temperature-programmed desorption, and periodic density functional theory. Journal of Physical Chemistry B 106 (20) : 5230-5240. ScholarBank@NUS Repository. https://doi.org/10.1021/jp0139437
Abstract: Using ultraviolet photoelectron spectroscopy (UPS), temperature programmed desorption (TPD), and periodic density functional theory (DFT), we have investigated the oxidation chemistry of diamond (111) surface following its exposure to atomic oxygen generated from a remote radio frequency discharge. Partial O uptake occurs on the C(111) 2 × 1 surface at room temperature without lifting the surface reconstruction. A 2 × 1 → 1 × 1 transition and a full monolayer O coverage is only achieved following the oxygenation of the diamond surface at elevated temperatures (400 °C). Exchange of chemisorbed D by atomic O, and vice versa, is facile at room temperature. Desorption products originating from the reaction chemistry between O and D such as D2O were observed on the C(111) surface in addition to CO. The C(111) surface is readily graphitized following the desorption of CO from the surface. In addition, the structure and energetics of oxygenated C(111) 1 × 1 and C(111) 2 × 1 surfaces have been studied using periodic density functional theory (DFT). The oxidation processes have been examined in terms of the reaction heats. The calculations revealed that the epoxy configuration formed by bridging O on the Pandey chain is more stable at low O coverage, these converted to a carbonyl-type oxygen species at higher coverages. Reaction heat considerations suggest that hydroxyl-terminated C(111) 1 × 1 may be the final stable product in the presence of atomic hydrogen.
Source Title: Journal of Physical Chemistry B
URI: http://scholarbank.nus.edu.sg/handle/10635/112626
ISSN: 10895647
DOI: 10.1021/jp0139437
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

53
checked on Nov 30, 2021

WEB OF SCIENCETM
Citations

50
checked on Nov 30, 2021

Page view(s)

147
checked on Dec 2, 2021

Google ScholarTM

Check

Altmetric


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