Intramolecular relaxation observed in the surface of the quasi-one-dimensional organic conductor beta-(BEDT-TTF)(2)PF6

Article

关键词: SCANNING-TUNNELING-MICROSCOPY;    ATOMIC-FORCE MICROSCOPY;    SUPERCONDUCTOR KAPPA-(BEDT-TTF)2CU(NCS)2;    ELECTRONIC-STRUCTURE;    BEDT-TTF;    IMAGES;    METAL;    STM;   

DOI  :  10.1103/PhysRevB.64.153405

来源: SCIE

【 摘 要 】

In addition to the intermolecular symmetry breaking which is generally observed during the surface relaxation/reconstruction of atomic crystals, intramolecular relaxation is expected to exist in the case of molecular crystals, which was confirmed on the surface of beta-( BEDT-TTF)(2)PF6 [BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene] by using scanning tunneling, microscopy (STM). Two types of molecular images obtained by STM were comprehensively explained by the spatial distributions of the highest-occupied molecular orbital calculated for the two types of the molecular structures. One is the structure appearing in the crystal that is derived from the x-ray diffraction measurement, which was used in the previous calculations to reproduce the STM images. The other is the relaxed molecular structure calculated by optimization of the molecular structure.

【 授权许可】

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