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Ab Initio Study of Switching Properties of Photochromic Dithienylethene Molecules

Published online by Cambridge University Press:  26 February 2011

Anders Odell  and
Anna Delin
Anders Odell
Affiliation:
[email protected], Royal Institute of Technology, Materials Science and Engineering, Brinellvägen 23, Stockholm, 100 44, Sweden
Anna Delin
Affiliation:
[email protected], Royal Institute of Technology, Materials Science and Engineering, Brinellvägen 23, Stockholm, 100 44, Sweden
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Abstract

We report an ab initio study of a photochromic dithienylethene derivative. The mechanisms for switching between open and closed conformations are investigated based on total energy calculations for the ground and excited state. An explanation for the central ring closure based on relaxation of the excited state is presented.

Keywords

optoelectronicelectronic structuresimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 965: Symposium S – Organic Electronics – Materials, Devices and Applications , 2006 , 0965-S09-41
Copyright
Copyright © Materials Research Society 2007

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References

REFERENCES

1. Aviram, A., Ratner, M. A., Chem. Phys. Lett. 29, 277 (1974).Google Scholar
2. Chen, J., Reed, M. A., Rawlett, A. M., Tour, J. M., Science 286, 1550 (1999).Google Scholar
3. Yao, Z., Postman, H. W. C., Balents, L., Dekker, C., Nature 402, 273 (1999).Google Scholar
4. Dulic, D., van der Molen, S. J., Kudernac, T., Jonkman, H. T., Jong, J. J. D. De, Bowden, T. N., Esch, J. Van, Feringa, B. L., Wees, B. J. Van, Phys. Rev. Lett. 91, 207402 (2003).Google Scholar
5. Li, J., Speyer, G., Sankey, O. F., Phys. Rev. Lett. 93, 248302 (2004).Google Scholar
6. Soler, J. M., Artacho, E., Gale, J. D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., J. Phys.: Condens. Matter 14, 2745 (2002).Google Scholar
7. Troullier, N., Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
8. Anglada, E., Soler, J. M., Junquera, J., Artacho, E., Phys. Rev. B 66, 205101 (2002).Google Scholar
9. Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
10. Hania, P. R., Telesca, R., Lucas, L. N., Pugzlys, A., Esch, J. van, Feringa, B. L., Snijders, J. G., Duppen, K., J. Phys. Chem. A 106, 8498 (2002).Google Scholar
11. Guillaumont, D., Kobayashi, T., Kanda, K., Miyasaka, H., Uchida, K., Kobatake, S., Shibata, K., Nakamura, S., Irie, M., J. Phys. Chem. A 106, 7222 (2002).Google Scholar