Possible Organic Analogues to Copper Oxides: Applications of a J-Model
Possible Organic Analogues to Copper Oxides: Applications of a J-Model
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氧化铜的可能有机类似物：J 模型的应用
DOI：
10.1143/jjap.27.l766
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发表时间：
1988
影响因子：
1.5
通讯作者：
I. Murata
中科院分区：
文献类型：
--
作者：
K. Yamaguchi;Y. Takahara;T. Fueno;K. Nakasuji;I. Murata
对偶氮甲基叶立德二聚体和团簇的双自由基、多自由基和阳离子-自由基态进行了从头计算。计算结果被施加到可能的有机类似物的分子设计的氧化铜链和平面在YBa 2Cu 3 Ox和相关物种。这些有机类似物具有与导电聚合物和石墨类似的分子骨架，尽管它们的电子结构由于电子和自旋相关而非常不同。
Ab initio MO calculations were carried out for diradical, polyradical and cation-radical states of azomethyne-ylide dimer and clusters. The calculated results were applied to a molecular design of possible organic analogues to copper-oxide chains and planes in YBa2Cu3Ox and related species. These organic analogues have molecular skeletons similar to those of conducting polymers and graphite, although their electronic structures are quite different because of electron and spin correlations.