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@article{405828,
author = {Munzarová, Markéta and Hoffmann, Roald},
article_location = {Washington},
article_number = {19},
keywords = {T-C SUPERCONDUCTORS; MOLECULAR-STRUCTURE; SINGLE-CRYSTAL; BAND-STRUCTURE; AB-INITIO; ENERGY; DIFFRACTION; MODULATION; PSEUDOPOTENTIALS; APPROXIMATION},
language = {eng},
issn = {0002-7863},
journal = {J. Am. Chem. Soc.},
title = {Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice},
volume = {124},
year = {2002}
}
TY - JOUR
ID - 405828
AU - Munzarová, Markéta - Hoffmann, Roald
PY - 2002
TI - Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice
JF - J. Am. Chem. Soc.
VL - 124
IS - 19
SP - 5542
EP - 5542
PB - American Chemical Society
SN - 00027863
KW - T-C SUPERCONDUCTORS
KW - MOLECULAR-STRUCTURE
KW - SINGLE-CRYSTAL
KW - BAND-STRUCTURE
KW - AB-INITIO
KW - ENERGY
KW - DIFFRACTION
KW - MODULATION
KW - PSEUDOPOTENTIALS
KW - APPROXIMATION
N2 - Recently, a molecular Aul(3) complex was stabilized in the interlayer space of the Bi2Sr2CaCu2Oy (Bi2212) high-T-c superconducting phase, adopting an exceptional D-3h structure (Choy, J.-H.; et al. J. Phys. Chem. B 2000, 104, 7273). If the gold were formally Au(III), a strong Jahn-Teller distortion to T- and Y-shaped structures would be expected. In this work, we try to understand the structural preferences of Aul(3) in both the gas phase and the Bi2212 lattice, as well as the influence of the Aul(3) intercalation on the superconductor lattice. What we think actually happens is that there is an effective electron transfer from the s-type Bi lone pair to the gold, increasing the formal oxidation state of Bi from +3 to +5 and decreasing that of Au from +3 to +1. A trigonal Au(I) trihalide is just fine. The DFT results confirm in the Bi-rich regions the same kind of electron transfer as encountered on the EHT level of theory, but they reveal additional complexities of the problem. The effect of the Bi to intercalating molecule electron transfer on the cuprate layer may be important, quite apart from this specific example, in tuning superconductivity in the cuprates.
ER -
MUNZAROVÁ, Markéta and Roald HOFFMANN. Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice. \textit{J. Am. Chem. Soc.}. Washington: American Chemical Society, vol.~124, No~19, p.~5542-5549. ISSN~0002-7863. 2002.
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