Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations
Author:
Affiliation:
1. Department of Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, S-751 21 Uppsala, Sweden
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp0538262
Reference37 articles.
1. QUANTUM CHEMISTRY OF OXIDE SURFACES: FROM CO CHEMISORPTION TO THE IDENTIFICATION OF THE STRUCTURE AND NATURE OF POINT DEFECTS ON MgO
2. Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface
3. A theoretical study of the adsorption of simple molecules on MgO surfaces: CO, HCO, HOC, H2CO, HCOH, CH2OH and CH3O
4. Molecular adsorption on oxide surfaces: Electronic structure and orientation of NO on NiO(100)/Ni(100) and on NiO(100) as determined from electron spectroscopies andab initiocluster calculations
5. Bonding between CO and the MgO(001) surface: A modified picture
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