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https://doi.org/10.1016/j.chemphys.2006.04.021
DC Field | Value | |
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dc.title | The electronic structure of the dizincocene core | |
dc.contributor.author | Philpott, M.R. | |
dc.contributor.author | Kawazoe, Y. | |
dc.date.accessioned | 2014-10-29T08:41:24Z | |
dc.date.available | 2014-10-29T08:41:24Z | |
dc.date.issued | 2006-09-11 | |
dc.identifier.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 | |
dc.identifier.issn | 03010104 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/107237 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.chemphys.2006.04.021 | |
dc.source | Scopus | |
dc.subject | Charge density | |
dc.subject | Copper dimer Cu2 | |
dc.subject | Density functional theory | |
dc.subject | Dizincocene | |
dc.subject | Electron localization function | |
dc.subject | Electronic structure | |
dc.subject | Iron dimer Fe2 | |
dc.subject | Quantum electronic structure | |
dc.subject | Zincous ion Zn2 2 + | |
dc.type | Article | |
dc.contributor.department | MATERIALS SCIENCE | |
dc.description.doi | 10.1016/j.chemphys.2006.04.021 | |
dc.description.sourcetitle | Chemical Physics | |
dc.description.volume | 327 | |
dc.description.issue | 2-3 | |
dc.description.page | 283-290 | |
dc.description.coden | CMPHC | |
dc.identifier.isiut | 000240650900011 | |
Appears in Collections: | Staff Publications |
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