NiO Bulk properties: Initial-state molecular-orbital Ni4O4 and Ni13O14 cluster studies |
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| Authors: | Alfred B. Anderson |
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| Affiliation: | Chemistry Department. Case Western Resserve University, Cleveland Ohio 44106, USA |
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| Abstract: | An intial-state molecular-orbital study of NiO (bunsenite) with cluster models produces lattice and force constants close to bulk values and permits assignment of photoemission and optical charge-transfer absorption bands. It is stressed that shake-up effects complicating electronic spectra are unrelated to mechanical properties and structures. |
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