Intramolecular relaxation observed in the surface of the quasi-one-dimensional organic conductorβ−(BEDT−TT | Zendy

Masahiko Ishida | Zendy; Osamu Takeuchi | Zendy; Takehiko Mori | Zendy; Hidemi Shigekawa | Zendy

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Intramolecular relaxation observed in the surface of the quasi-one-dimensional organic conductorβ−(BEDT−TTAuthor(s) -

Masahiko Ishida,

Osamu Takeuchi,

Takehiko Mori,

Hidemi Shigekawa

Publication year - 2001

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.64.153405

Subject(s) - intramolecular force , relaxation (psychology) , intermolecular force , scanning tunneling microscope , crystallography , crystal (programming language) , surface (topology) , physics , molecular orbital , molecule , materials science , condensed matter physics , chemistry , quantum mechanics , geometry , computer science , psychology , social psychology , mathematics , programming language

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 β-(BEDT-TTF)2PF6 [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

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