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• W9647593 abstract "The aim of this thesis is to theoretically study geometric, electronic, and optical properties of one-nanometer sized cluster compounds. The thesis is composed of two parts. In the first part, the geometric and electronic properties of gold-thiolate cluster compounds, which have recently been studied experimentally, are revealed. I will discuss how the local geometric structures are related to the electronic properties of the compounds. In the second part, optical response theory that is applicable to the nanocluster compounds is developed. Special emphasis is placed on nonuniform electronic excitations induced by near-fields. Let me briefly review history of metal nanoclusters. Research in nanocluster compounds has its root on the study of bare metal clusters in gaseous phase, where sizedependent physicochemical properties are the main concern. However, most of these bare clusters are energetically and chemically unstable. In the past few decades, metal clusters protected by organic molecules have been synthesized in solution, and some of these cluster compounds were found to be stable even in the air. Although these nanocluster compounds were expected to be promising candidates for functional nanomaterials in a wide range of nanotechnologies, it is not trivial to characterize their detailed structures. Reducing the size of clusters to the 1 nm scale, their geometries and other properties become much more sensitive to the change in size and chemical compositions. In such circumstances, sub-nanometer sized gold-cluster compounds have intensively been synthesized with the definitive determination on the chemical compositions. Despite the brilliant results, even their geometrical structures have not sufficiently been characterized. Furthermore, the studies on their optical properties are still in the juvenile stage. For these reasons, I theoretically study the geometric, electronic, and optical properties of some representative cluster compounds at the 1 nm scale. The geometric and electronic structures of a gold-methanethiolate [Au25(SCH3)18] are investigated by carrying out the density functional theory (DFT) calculations. The obtained optimized structure consists of a planar Au7 core cluster and Au-S complexes, where the Au7 plane is enclosed by a Au12(SCH3)12 ring and sandwiched by two Au3(SCH3)3 ring clusters. This geometry differs in shape and bonding from a generally accepted geometrical motif of gold-thiolate clusters that a spherical gold cluster is" @default.
• W9647593 created "2016-06-24" @default.
• W9647593 creator A5018162583 @default.
• W9647593 date "2009-03-24" @default.
• W9647593 modified "2023-09-23" @default.
• W9647593 title "Theoretical Investigations of Cluster Compounds on the 1 nm Scale: Geometric, Electronic, and Optical Properties" @default.
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