TY - JOUR
T1 - The electronic structure of the dizincocene core
AU - Philpott, Michael R.
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
MRP thanks the Academic Research Fund of the National University of Singapore 2003–05 for support, the Japan Society for the Promotion of Science for a visiting professorship 2004–05, and the Center for Computational Materials Science for warm hospitality. The authors thank the staff of the SR8000 Supercomputer Facility, Institute of Materials Research, Tohoku University, for their dedicated and enthusiastic support.
Copyright:
Copyright 2006 Elsevier B.V., All rights reserved.
PY - 2006/9/11
Y1 - 2006/9/11
N2 - 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 Zn22 + 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.
AB - 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 Zn22 + 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.
KW - Charge density
KW - Copper dimer Cu
KW - Density functional theory
KW - Dizincocene
KW - Electron localization function
KW - Electronic structure
KW - Iron dimer Fe
KW - Quantum electronic structure
KW - Zincous ion Zn
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U2 - 10.1016/j.chemphys.2006.04.021
DO - 10.1016/j.chemphys.2006.04.021
M3 - Article
AN - SCOPUS:33748118611
SN - 0301-0104
VL - 327
SP - 283
EP - 290
JO - Chemical Physics
JF - Chemical Physics
IS - 2-3
ER -