Intramolecular relaxation observed in the surface of the quasi-one-dimensional organic conductor beta-(BEDT-TTF)(2)PF6 - art. no. 153405

In addition to the intermolecular symmetry breaking which is generally obse rved during the surface relaxation/reconstruction of atomic crystals, intra molecular 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, micros copy (STM). Two types of molecular images obtained by STM were comprehensiv ely explained by the spatial distributions of the highest-occupied molecula r 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 diffr action measurement, which was used in the previous calculations to reproduc e the STM images. The other is the relaxed molecular structure calculated b y optimization of the molecular structure.