Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 30, Pages 16325-16332Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp305448q
Keywords
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Funding
- Japan Society for the Promotion of Science (JSPS) [18GS0207, 22245028]
- Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT)
- Kyushu University Global COE Project
- Nanotechnology Support Project
- MEXT Project of Integrated Research on Chemical Synthesis
- CREST of the Japan Science and Technology Cooperation
- Grants-in-Aid for Scientific Research [22245028, 24109014, 11J03881] Funding Source: KAKEN
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Spintronic properties of cyclobutadiene (CBD) systems are investigated based on a qualitative frontier orbital analysis. CBD undergoes a Jahn-Teller distortion from the square triplet state to the rectangular singlet state. According to the qualitative Huckel molecular orbital analysis, the electron transport through the square triplet state is symmetry allowed, whereas that through the rectangular singlet state is symmetry forbidden. The magnetic triplet state is a possible coexisting system of conductivity and magnetism. Sophisticated first-principles quantum chemical calculations are performed by using a realistic molecular junction model. Obtained results are in good agreement with the prediction based on the qualitative orbital analysis. Interesting spin filtering properties are found in the square-shaped CBD system. The high- and low-spin states of the square-shaped CBD system produce the spin-alpha and spin-beta polarized conductance, respectively. The qualitative orbital analysis is useful as a guiding principle for designing molecular spintronics.
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