Short-chain model of chemisorption: Exact and approximate results
dc.contributor.author | Einstein, Theodore L. | |
dc.date.accessioned | 2024-02-27T15:50:53Z | |
dc.date.available | 2024-02-27T15:50:53Z | |
dc.date.issued | 1975 | |
dc.description.abstract | The binding energy of an adatom to a chain consisting of three atoms is obtained exactly by computer as a function of adatom Coulomb repulsion, adatom-substrate hopping, and substrate bandwidth. Three simple approximations are also plotted: (i) weak-binding limit, in which the binding energy is given by the expectation value of the adatom-bulk hopping Hamiltonian calculated in second-order perturbation theory; (ii) rebonded surface complex, in which the adatom forms a diatomic molecule with its nearest neighbor in the chain, and the dimer rebonds perturbatively to the indented chain; and (iii) Hartree-Fock, both restricted and unrestricted. The first two schemes can be joined smoothly by hand, and the resulting curve is much better than Hartree-Fock. The physics of all three cases is carefully studied. An appendix treats the surface diatom case of just a single bulk atom. Here the exact solution and unrestricted Hartree-Fock can be performed analytically. Comparison is also given with Brenig and Schönhammer's solution based on Green's-function formalism with matrix self-energy corrections. | |
dc.description.uri | https://doi.org/10.1103/PhysRevB.11.577 | |
dc.identifier | https://doi.org/10.13016/pt9k-1ihb | |
dc.identifier.citation | Theodore L. Einstein, Short-chain model of chemisorption: Exact and approximate results. Physical Review B 11, 577-587, 1975. | |
dc.identifier.uri | http://hdl.handle.net/1903/31828 | |
dc.publisher | American Physical Society | |
dc.title | Short-chain model of chemisorption: Exact and approximate results | |
dc.type | Article |
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