Ab initio calculation of the dimerization in the halogen-bridged transition-metal linear-chain compound Pt sub 2 Br sub 6 (NH sub 3 ) sub 4

Journal Article · Sun Nov 22 23:00:00 EST 1992 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.69.3104· OSTI ID:7048615

Alouani, M; Albers, R C; Wills, J M; Springborg, M ^[1]

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1. Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States) Department of Physics, The Ohio State University, Ohio 43210-1368 (United States) Fakultaet fuer Chemie, Universitaet Konstanz, Konstanz (Germany)

All-electron local-density-approximation electronic-structure calculations show how the ligand structure of a neutral halogen-bridged transiton-metal linear-chain compound, Pt{sub 2}Br{sub 6}(NH{sub 3}){sub 4}, modifies the electronic structure to reduce it to an effective one-dimensional system. The dimerization and opening of the band gap is then understood on the basis of a conventional two-band Su-Schrieffer-Heeger model for isolated chains. Despite the strong {ital pd}{sigma} coupling between the Pt {ital d}{sub 3{ital z}}{sup 2}{minus}{ital r}{sup 2} and Br {ital p}{sub {ital z}} orbitals along the chains, the system will not dimerize in the absence of the ligand structure.

• DOE Contract Number: AC02-76ER00881
• OSTI ID: 7048615
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 69:21; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
AMMONIA
BROMINE COMPOUNDS
CHEMICAL REACTIONS
DIMERIZATION
ELECTRONIC STRUCTURE
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
LIGANDS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
ORGANIC COMPOUNDS
PLATINUM COMPOUNDS
POLYMERIZATION
TRANSITION ELEMENT COMPOUNDS