COVALENCY IN NIF65- - THE JAHN-TELLER CENTER IN LIF-NI+ REVISITED

被引：12

作者：

BARRIUSO, MT ^{[1
]}

ARAMBURU, JA ^{[1
]}

MORENO, M ^{[1
]}

机构：

[1] UNIV CANTABRIA, FAC CIENCIAS, SECC CIENCIA MAT, DCITTYM, E-39005 SANTANDER, SPAIN

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1990年 / 2卷 / 03期

关键词：

D O I：

10.1088/0953-8984/2/3/023

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Self-consistent charge extended Huckel (SCCEH) and MSXalpha calculations performed for several metal-ligand distances have been carried out in order to investigate the superhyperfine (SHF) tensor of 'compressed' and 'elongated' NiF65- complexes in LiF. The SCCEH (made for clusters involving up to 81 ions) and the MSXalpha calculations (made for the NiLi12F14- cluster) both support the idea that the VII centre in LiF:Ni+ can hardly be assigned to a pure Jahn-Teller centre (without any close defect) with compressed geometry, while the experimental SHF tensor of elongated NiF65- species is reasonably accounted for. Also both types of calculation indicate that for the compressed NiF65- complexes fsigma(AX) can increase upon increasing the distance between Ni+ and axial ligands.

引用

页码：771 / 777

页数：7

共 34 条

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