Strong electronic consequences of intercalation in cuprate
superconductors: The case of a trigonal planar AuI3 complex
stabilized in the Bi2Sr2CaCu2Oy lattice

J 2002

Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice

MUNZAROVÁ, Markéta a Roald HOFFMANN

Základní údaje

Originální název

Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice

Autoři

MUNZAROVÁ, Markéta a Roald HOFFMANN

Vydání

J. Am. Chem. Soc. Washington, American Chemical Society, 2002, 0002-7863

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 6.201

Kód RIV

RIV/00216224:14310/02:00006522

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

T-C SUPERCONDUCTORS; MOLECULAR-STRUCTURE; SINGLE-CRYSTAL; BAND-STRUCTURE; AB-INITIO; ENERGY; DIFFRACTION; MODULATION; PSEUDOPOTENTIALS; APPROXIMATION

Štítky

AB-INITIO, APPROXIMATION, BAND-STRUCTURE, diffraction, energy, MODULATION, MOLECULAR-STRUCTURE, PSEUDOPOTENTIALS, SINGLE-CRYSTAL, T-C SUPERCONDUCTORS

Změněno: 23. 5. 2003 14:46, Mgr. Eva Fadrná, Ph.D.

Anotace

V originále

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.

Návaznosti

MSM 143100011, záměr

Název: Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Citovat

MUNZAROVÁ, Markéta a Roald HOFFMANN. Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice. J. Am. Chem. Soc. Washington: American Chemical Society, 2002, roč. 124, č. 19, s. 5542-5549. ISSN 0002-7863.

@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 a 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, 2002, roč.~124, č.~19, s.~5542-5549. ISSN~0002-7863.

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