- 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
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.