Electron Counting Rules and Electronic Structure in Tetrameric Transition-Metal (T)-Centered Rare-Earth (R) Cluster Complex Halides (X)

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2014-11-20
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Steinberg, Simon
Bell, Thomas
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Meyer, Gerd
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Materials Science and Engineering

The Department of Materials Science and Engineering teaches the composition, microstructure, and processing of materials as well as their properties, uses, and performance. These fields of research utilize technologies in metals, ceramics, polymers, composites, and electronic materials.

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The Department of Materials Science and Engineering was formed in 1975 from the merger of the Department of Ceramics Engineering and the Department of Metallurgical Engineering.

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1975-present

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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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1880-present

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Abstract

Electron partition schemes are a beneficial means to systematize bonding networks and to identify structure-bonding relationships in polar intermetallics. One prolific class of polymetal networks with simple counterions is the broad family of transition-metal (T)-centered rare-earth metal (R) cluster halides (X), which can be isolated or condensed to oligomers and chains. While the electronic structures of R cluster monomers and chains encapsulating T atoms have been studied systematically, the band structures of oligomers, in particular, the most frequent Friauf-type {T4R16} tetramers, have been investigated to a lesser extent. Therefore, the band structures of prototypical compounds with {T4R16}-type tetramers, while maintaining different compositions, were analyzed employing density functional theory based methods. Furthermore, these theoretical examinations provide insight into the origin of the 15 electron rule, which is significant for this class of compounds and correlates with the closed-shell configurations for these structures. Additional research focused on the band structure of monoclinic {Ru4Gd16}Br23, which is composed of rhomboid-shaped {Ru4Gd16} tetramers.

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Reprinted (adapted) with permission from Inorganic Chemistry, 54(3); 1026-1037. Doi: 10.1021/ic502374y. Copyright 2014 American Chemical Society.

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Wed Jan 01 00:00:00 UTC 2014
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