Density functional calculations on CO attached to Pt{sub n}Ru{sub (10{minus}n)} (n = 6--10) clusters
Abstract
B3LYP and SCF-X{alpha} calculations have been performed on Pt{sub n}Ru{sub (10{minus}n)}CO (n = 6--10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt--C and C--O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt--C frequency more than the C--O. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.
- Authors:
- Publication Date:
- Research Org.:
- Univ. of Puerto Rico, Rio Piedras (PR)
- OSTI Identifier:
- 20015666
- Resource Type:
- Journal Article
- Journal Name:
- International Journal of Quantum Chemistry
- Additional Journal Information:
- Journal Volume: 77; Journal Issue: 2; Other Information: PBD: 15 Mar 2000; Journal ID: ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMISORPTION; CARBON MONOXIDE; PLATINUM ALLOYS; RUTHENIUM ALLOYS; ADSORPTION; ELECTRONIC STRUCTURE; CHEMICAL BONDS
Citation Formats
Binning, Jr, R C, Liao, M S, Cabrera, C R, Ishikawa, Y, Iddir, H, Liu, R, Smotkin, E S, Aldykiewicz, Jr, A J, and Myers, D J. Density functional calculations on CO attached to Pt{sub n}Ru{sub (10{minus}n)} (n = 6--10) clusters. United States: N. p., 2000.
Web. doi:10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.3.CO;2-5.
Binning, Jr, R C, Liao, M S, Cabrera, C R, Ishikawa, Y, Iddir, H, Liu, R, Smotkin, E S, Aldykiewicz, Jr, A J, & Myers, D J. Density functional calculations on CO attached to Pt{sub n}Ru{sub (10{minus}n)} (n = 6--10) clusters. United States. https://doi.org/10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.3.CO;2-5
Binning, Jr, R C, Liao, M S, Cabrera, C R, Ishikawa, Y, Iddir, H, Liu, R, Smotkin, E S, Aldykiewicz, Jr, A J, and Myers, D J. 2000.
"Density functional calculations on CO attached to Pt{sub n}Ru{sub (10{minus}n)} (n = 6--10) clusters". United States. https://doi.org/10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.3.CO;2-5.
@article{osti_20015666,
title = {Density functional calculations on CO attached to Pt{sub n}Ru{sub (10{minus}n)} (n = 6--10) clusters},
author = {Binning, Jr, R C and Liao, M S and Cabrera, C R and Ishikawa, Y and Iddir, H and Liu, R and Smotkin, E S and Aldykiewicz, Jr, A J and Myers, D J},
abstractNote = {B3LYP and SCF-X{alpha} calculations have been performed on Pt{sub n}Ru{sub (10{minus}n)}CO (n = 6--10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt--C and C--O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt--C frequency more than the C--O. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.},
doi = {10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.3.CO;2-5},
url = {https://www.osti.gov/biblio/20015666},
journal = {International Journal of Quantum Chemistry},
issn = {0020-7608},
number = 2,
volume = 77,
place = {United States},
year = {Wed Mar 15 00:00:00 EST 2000},
month = {Wed Mar 15 00:00:00 EST 2000}
}