有机导体TTF[Ni(dmit)2]中温度依赖局部解析的13C骑士位移2

A. Vainrub, E. Canadell, D. Jérome, P. Bernier, T. Nunes, M. Bruniquel, P. Cassoux
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引用次数: 10

摘要

报道了Ni(dmit) 2分子中富集13c同位素的有机导体TTF[Ni(dmit) 2] 2的高分辨率13c核磁共振结果。在160 ~ 295 K范围内进行了变温魔角纺丝实验。在室温下,所有Ni(dmit) 2碳位的顺磁Knight位移范围为41-106.5 ppm。这些变化对内碳有轻微的温度依赖性。然而,对于外层碳,由于电荷密度波(CDW)跃迁的前驱效应,向低温方向的位移强烈减小。结果证实了HOMO(最高已占据分子轨道)和LUMO(最低未占据分子轨道)导带的存在,并与计算出的单个碳原子对费米能级态密度的部分贡献进行了比较。我们认为160k以上的CDW效应与LUMO波段有关
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Temperature dependent locally resolved 13C knight shifts in the organic conductor TTF[Ni(dmit)2]2
High resolution 13 C NMR results for the organic conductor TTF[Ni(dmit) 2 ] 2 enriched by 13 C isotope in Ni(dmit) 2 molecules are reported. Variable temperature magic angle spinning experiments were performed between 160 and 295 K. Paramagnetic Knight shifts in the range 41-106.5 ppm at room temperature are observed for all Ni(dmit) 2 carbon sites. These shifts are slightly temperature dependent for inner carbons. However, for outer carbons, the shifts strongly decrease towards low temperature due to precursor effects of the charge density wave (CDW) transition. The results confirm the occurrence of both HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) conduction bands and are compared with calculated partial contributions of individual carbon atoms to the density of states at the Fermi level. We suggest that CDW effects above 160 K are associated with the LUMO bands
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