2007 Fiscal Year Final Research Report Summary
Electronic Function Simulation of Surface Coordination Space
| Project/Area Number |
16074213
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Kumamoto University |
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Principal Investigator |
SUGIMOTO Manabu Kumamoto University, Graduate School of Science and Technology, Associate Professor (80284735)
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| Project Period (FY) |
2004 – 2007
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| Keywords | Coordination Space / Quantum Chemistry / Thecoretical Chemistry / Electronic Structure / Density Functional Theory / Coordinalion Chemistry / Metal Complex / Bioinorganic Chemistry |
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| Research Abstract |
Electronic structure methods were applied to theoretically investigate electronic functions of surface-coordination space. In this project, we studied current-voltage (I-V) characteristics of coordination compounds between metal electrodes, topological analysis of molecular surfaces, optical properties of CdS nanoclusters, electrochemical reductive elimination of pyridine thiol on the Au Surface. We applied the nonequilibrium Green's function theory to the I-V characteristics of Pt acetylide compounds between two metal electrodes. The one-dimensional chain electrodes of Au and Li were investigated. For the Au chain electrode, we predicted that the electric current is appreciably enhanced. This is due to the fact that the Fermi level of the electrode is very close to the HOMO level of the Pt compound. On the molecular surface analysis, we developed a new method to characterize topological features of molecular surfaces. In our approach, we introduce an ion as a probe. The molecular surface is defined on the basis of the interaction energy between the probe ion and the target molecule. By using this computational method, the shape of the inner surface of a cyclic crown ether was investigated. On the CdS nanoclusters, we carried out electronically excited state calculations to investigate how the electronic spectra were influenced by the surface coordination by organic molecules.
On the electrochemical reductive elimination, we showed that the elimination voltage is well correlated to the Au-S binding energy of a surface. In addition to these works, some collaborative studies were carried out: (i) electronic structure and optical properties of metal cluster compounds, Structures of Fe-salen complexes were computationally investigated. The Cu model compounds for the nitride reductase were investigated to understand the coordination geometries and binding energy between Cu and NO2.
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