Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2975329
Keywords
-
Funding
- National Science Foundation
- NSF grant via Harvard MRSEC [DMR-02-13805]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [820484] Funding Source: National Science Foundation
Ask authors/readers for more resources
Chlorine is an important element in promoting oxidation on noble metal surfaces. Here, we report a comprehensive theoretical study of chlorine interaction with defects on the Au (111) surface, using density functional theory calculations and periodic slabs to model the surface. We find that chlorine binds preferentially on steps, vacancies, and gold adatoms. The increase in binding energy per chlorine atom, compared to binding on the flat, defect-free surface, is 0.29 eV when the chlorine atom is on top of a gold adatom, 0.38 eV when it is at the edge of a step, and 0.19 eV when it is next to a single surface vacancy. An extensive study of chlorine interaction with different numbers of surface gold vacancies revealed that chlorine interacts the strongest with three vacancies. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2975329]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available