Extended muffin-tin orbital theory applied to the reaction of CO+on Ni(001)
- 15 April 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 21 (8), 3200-3206
- https://doi.org/10.1103/physrevb.21.3200
Abstract
The method using energy bands from a linear combination of muffin-tin orbitals has been extended so that the unit cell is now divided into muffin-tin and non-muffin-tin regions, instead of atomic Wigner-Seitz cells. The full potential including the nonspherical contribution to the potential is still included throughout the unit cell. The new method has been applied to the interaction of CO+ on Ni(001) surface. Through use of three-dimensional charge-density plots, we show that CO forms C+C through disproportionation. We also show that the Ni(001) surface can break the carbon-oxygen bond of formaldehyde, but not carbon monoxide.
Keywords
This publication has 13 references indexed in Scilit:
- Self-consistent pseudopotential calculations for the ideal (001) surface of NbPhysical Review B, 1977
- Study of the diamond (100) surface using the self-consistent-field extended tight-binding methodPhysical Review B, 1977
- Self-Consistent Calculation of Work Function, Charge Densities, and Local Densities of States for Cu(100)Physical Review Letters, 1977
- Application of the linear combination of muffin-tin orbitals energy-band method to surfaces and moleculesPhysical Review B, 1976
- The Catalytic Synthesis of Hydrocarbons from Carbon Monoxide and HydrogenCatalysis Reviews, 1976
- Linear methods in band theoryPhysical Review B, 1975
- Band structure, cohesive energy, optical conductivity, and Compton profile of lithiumPhysical Review B, 1974
- New Method of Calculating Bulk and Surface States in Thin FilmsPhysical Review Letters, 1972
- Electronic States as Linear Combinations of Muffin-Tin OrbitalsPhysical Review B, 1971
- Energy Band Structure of Lithium by the Tight-Binding MethodPhysical Review B, 1966