著者

Ishida Masahiko Takeuchi Osamu Mori Takehiko Shigekawa Hidemi

出版者

American Physical Society

雑誌

Physical review B (ISSN:01631829)

巻号頁・発行日

vol.64, no.15, pp.153405, 2001-09

被引用文献数

9 10

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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.