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https://doi.org/10.1016/j.chemphys.2006.04.021
Title: | The electronic structure of the dizincocene core | Authors: | Philpott, M.R. Kawazoe, Y. |
Keywords: | Charge density Copper dimer Cu2 Density functional theory Dizincocene Electron localization function Electronic structure Iron dimer Fe2 Quantum electronic structure Zincous ion Zn2 2 + |
Issue Date: | 11-Sep-2006 | Citation: | Philpott, M.R., Kawazoe, Y. (2006-09-11). The electronic structure of the dizincocene core. Chemical Physics 327 (2-3) : 283-290. ScholarBank@NUS Repository. https://doi.org/10.1016/j.chemphys.2006.04.021 | Abstract: | Ab initio plane wave based density functional theory calculations were used to examine the properties of the dimetal core of the recently synthesised dizincocene Zn2(η5-C5Me5)2. Neutral Zn2 and the zincous dication Zn2 2 + were the primary targets and copper dimer Cu2, iron dimer Fe2 and the simpler model dizincocene Zn2(η5-C5H5)2 were examined for comparisons. The zincous ion has features arising from mixing of s-, p-, and d-functions that appear in the isoelectronic copper Cu2 (S = 0) dimer, iron Fe2 (S = 0) dimer and the dizincocene molecule. Isometric surfaces of the total charge, Kohn-Sham level partial charge density and the electron localization function (ELF) are reported. The metal-metal valence basin of the ELF density comprised toroidal and axial components, a motif common to the copper and iron dimers and dizincocene. These results are important for understanding the structure of the known and hypothetical dimetallocenes of the first transition series. © 2006 Elsevier B.V. All rights reserved. | Source Title: | Chemical Physics | URI: | http://scholarbank.nus.edu.sg/handle/10635/107237 | ISSN: | 03010104 | DOI: | 10.1016/j.chemphys.2006.04.021 |
Appears in Collections: | Staff Publications |
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