Universität zu Köln

Steinberg, Simon ORCID: 0000-0001-8022-7018, Bell, Thomas and Meyer, Gerd (2015). Electron Counting Rules and Electronic Structure in Tetrameric Transition-Metal (T)-Centered Rare-Earth (R) Cluster Complex Halides (X). Inorg. Chem., 54 (3). S. 1026 - 1038. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-510X

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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}Br-23, which is composed of rhomboid-shaped {Ru4Gd16} tetramers.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Steinberg, Simon UNSPECIFIED orcid.org/0000-0001-8022-7018 UNSPECIFIED Bell, Thomas UNSPECIFIED UNSPECIFIED UNSPECIFIED Meyer, Gerd UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-412722
DOI:	10.1021/ic502374y
Journal or Publication Title:	Inorg. Chem.
Volume:	54
Number:	3
Page Range:	S. 1026 - 1038
Date:	2015
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-510X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PRASEODYMIUM DIIODIDE; EXPLORATORY SYNTHESIS; HAMILTON POPULATIONS; SOLID-STATE; FE; PHASES; ANIONS; CHAIN; UNITS; MN Multiple languages Chemistry, Inorganic & Nuclear Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/41272