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Electronic Function Simulation of Surface Coordination Space

表面协调空间的电子函数仿真

基本信息

批准号：
16074213
负责人：
SUGIMOTO Manabu
金额：
$ 6.59万
依托单位：
Kumamoto University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research on Priority Areas
财政年份：
2004
资助国家：
日本
起止时间：
2004 至 2007
项目状态：
已结题

项目摘要

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.

应用电子结构方法对表面配位空间的电子功能进行了理论研究。本项目主要研究了金属电极间配位化合物的伏安特性、分子表面的拓扑分析、CdS纳米团簇的光学性质、吡啶硫醇在Au表面的电化学还原消除。本文应用非平衡绿色函数理论研究了乙炔化铂化合物在两金属电极间的I-V特性。研究了Au和Li的一维链状电极。对于Au链电极，我们预测电流明显增强。这是由于电极的费米能级非常接近Pt化合物的HOMO能级。在分子表面分析方面，我们发展了一种表征分子表面拓扑特征的新方法。在我们的方法中，我们引入离子作为探针。分子表面是根据探针离子和目标分子之间的相互作用能定义的。用这种计算方法，研究了环状冠醚的内表面形状。对CdS纳米团簇进行了电子激发态计算，研究了有机分子表面配位对电子光谱的影响;在电化学还原消除方面，我们发现消除电压与表面Au-S结合能有很好的相关性。（i）金属簇合物的电子结构和光学性质。对Fe-salen配合物的结构进行了计算研究。研究了该还原酶的铜模型化合物，以了解铜和NO2之间的配位几何构型和结合能。

项目成果

期刊论文数量（52）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Cu^I and Cu^<II> complexes containing nitrite and tridentate aromatic amine ligand as models for the substrate-binding type-2 Cu site of nitrite reductase

含有亚硝酸盐和三齿芳香胺配体的 Cu^I 和 Cu^<II> 配合物作为亚硝酸还原酶底物结合 2 型 Cu 位点的模型

DOI：
发表时间：
2005
期刊：
European Journal of Inorganic Chemistry 8
影响因子：
0
作者：
H.Yokoyama K.Yamaguchi;M.Sugimoto;S.Suzuki
通讯作者：
S.Suzuki

Theoretical Study of the Cp2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation.

Cp2Zr 催化乙烯氢化硅烷化反应机理的理论研究，包括新的 σ-键活化。

DOI：
发表时间：
2004
期刊：
Journal of the American Chemical Society 126(10)
影响因子：
0
作者：
Hiroshi Matsumura et al.;Hiroshi Matsumura et al.;杉本学;M.Sugimoto et al.;M.Sugimoto et al.;M.Sugimoto et al.
通讯作者：
M.Sugimoto et al.

Trigonal-bipyramidal geometry induced by an external water ligand in a sterically hindered iron salen complex, related to the active site of protocatechuate 3,4-dioxygenase