Vibrational Spectra of [Pd(dmit)_2] Dimer (dmit=1,3-dithiole-2-thione-4,5-ditholate): Methodology for Examining Charge, Inter-Molecular Interactions, and Orbital
Vibrational Spectra of [Pd(dmit)_2] Dimer (dmit=1,3-dithiole-2-thione-4,5-ditholate): Methodology for Examining Charge, Inter-Molecular Interactions, and Orbital
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[Pd(dmit)_2] 二聚体 (dmit=1,3-dithiole-2-thione-4,5-ditholate) 的振动光谱：检查电荷、分子间相互作用和轨道的方法
DOI：
10.1143/jpsj.80.074717
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
R. Kato and K. Yakushi
中科院分区：
文献类型：
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作者：
T. Yamamoto;Y. NakazawaM. Tamura;T. Fukunaga;R. Kato and K. Yakushi
我们开发了一种使用C=C伸缩振动模式分析二维分子导体中的晶格、电荷和轨道的方法，该导体包含[Pd（dimt）2]（[Pd（dimt）2]2）的二聚体。在确认非二聚和松散二聚材料的振动模式后，我们提供了四个C=C伸缩模式的分配-两个IR活性模式和两个拉曼活性模式-为紧二聚体。在这四种模式中，拉曼活性和最低频率模式归因于由于紧密二聚化而导致的分子轨道的重新分布。通过分析Et_2Me_2Sb [Pd（dmit）_2]_2的电荷有序（CO）态的振动光谱，发现这四种振动模式分别反映在二聚体内相互作用、二聚体间相互作用、分子电荷和轨道能级上。结果表明，振动光谱是研究[Pd（dimt）2]盐中电子关联、电子-声子相互作用等的有效方法。
We have developed a methodology for analyzing the lattice, charge, and orbital in two-dimensional molecular conductors comprising dimers of [Pd(dimt)2] ([Pd(dimt)2]2) using C=C stretching vibrational modes. After confirming vibrational modes for non-dimerized and loosely dimerized materials, we provide assignments for the four C=C stretching modes – two IR-active modes and two Raman-active modes – for the tight dimer. Of the four modes, the Raman-active and the lowest frequency mode is attributed to redistribution of the molecular orbital due to tight dimerization. By analyzing the vibrational spectra in the charge-ordered (CO) state of Et2Me2Sb[Pd(dmit)2]2, we have found that the four modes are reflect in the intra-dimer interaction, the inter-dimer interaction, molecular charges and orbital levels. The results suggest that the vibrational spectroscopy is a powerful method to investigate electronic correlations, electron–phonon interactions, etc. in [Pd(dimt)2] salts.