Skip to main content
SpringerLink
Log in

Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under the influence of an applied electric field. It was found that the donor pyrrole ring causes the delocalization of electrons over the molecular wire regardless of the spin-orientation. In addition, nitronyl nitroxide as a radical unit shows two important features. First, it changes the spin-distribution of the delocalized electrons from same ratio of α- and β-spins to dominant β-spin. Second, it shifts the distribution of electrons in the same direction as that of the applied electric field.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. Prinz GA (1998) Science 282:1660

    Article  CAS  Google Scholar 

  2. Tsukagoshi K, Alphenaar BW, Ago H (1999) Nature 401:572

    Article  CAS  Google Scholar 

  3. Johnson M (2000) IEEE Spectrum 37:33

    Article  Google Scholar 

  4. Zhang P, Xue Q-K, Wang Y, Xie XC (2002) Phys Rev Lett 89:286803

    Article  Google Scholar 

  5. Petta JR, Slater SK, Ralph DC (2004) Phys Rev Lett 93:136601

    Article  CAS  Google Scholar 

  6. Liu R, Ke S-H, Baranger HU, Yang W (2005) Nano Lett 5:1959

    Article  CAS  Google Scholar 

  7. Morten JP, Brataas A, Belzig W (2005) Phys Rev B 72:014510

    Article  Google Scholar 

  8. de Groot RA, Mueller FM, van Engen PG, Buschow KHJ (1983) Phys Rev Lett 50:2024 For example

    Article  Google Scholar 

  9. Rajca A (1994) Chem Rev 94:871

    Article  CAS  Google Scholar 

  10. Miller JS, Epstein AJ (1994) Angew Chem Int Ed Engl 33:385

    Article  Google Scholar 

  11. Aoki Y, Imamura A (1999) Int J Quantum Chem 74:491

    Article  CAS  Google Scholar 

  12. Pranata J (1992) J Am Chem Soc 114:10537

    Article  CAS  Google Scholar 

  13. Mitani M, Mori H, Takano Y, Yamaki D, Yoshioka Y, Yamaguchi K (2000) J Chem Phys 113:4035

    Article  CAS  Google Scholar 

  14. Matsuda K, Irie M (2000) J Am Chem Soc 122:7195

    Article  CAS  Google Scholar 

  15. Teki Y, Miyamoto S, Iimura K, Nakatsuji M, Miura Y (2000) J Am Chem Soc 122:984

    Article  CAS  Google Scholar 

  16. Teki Y, Miyamoto S, Nakatsuji M, Miura Y (2001) J Am Chem Soc 123:294

    Article  CAS  Google Scholar 

  17. Rajca A, Wongsriratanakul J, Rajca S (2001) Science 294:1503

    Article  CAS  Google Scholar 

  18. Huai P, Shimoi Y, Abe S (2003) Phys Rev Lett 90:207203

    Article  Google Scholar 

  19. Dias JR (2003) J Chem Inf Comput Sci 43:1494

    CAS  Google Scholar 

  20. Rajca A, Wongsriratanakul J, Rajca S (2004) J Am Chem Soc 126:6608

    Article  CAS  Google Scholar 

  21. Rajca S, Rajca A, Wongsriratanakul J, Butler P, Choi S (2004) J Am Chem Soc 126:6972

    Article  CAS  Google Scholar 

  22. Izuoka A, Hiraishi M, Abe T, Sugawara T, Sato K, Takui T (2000) J Am Chem Soc 122:3234

    Article  CAS  Google Scholar 

  23. Teki Y (2005) Polyhedron 24:2299

    Article  CAS  Google Scholar 

  24. Matsushita MM, Kawakami H, Okabe E, Kouka H, Kawada Y, Sugawara T (2005) Polyhedron 24:2870

    Article  CAS  Google Scholar 

  25. Nakazaki J, Chung I, Watanabe R, Ishitsuka T, Kawada Y, Matsushita MM, Sugawara T (2003) Internet Electron J Mol Design 2:112

    CAS  Google Scholar 

  26. Minamoto M, Matsushita MM, Sugawara T (2005) Polyhedron 24:2263

    Article  CAS  Google Scholar 

  27. Nickels P, Matsushita MM, Minamoto M, Komiyama S, Sugawara T (2008) Small 4:471

    Article  CAS  Google Scholar 

  28. Sugawara T, Minamoto M, Matsushita MM, Nickels P, Komiyama S (2008) Phys Rev B 77:235316

    Article  Google Scholar 

  29. Ito A, Urabe M, Tanaka K (2003) Polyhedron 22:1829

    Article  CAS  Google Scholar 

  30. Nakazaki J, Matsushita MM, Izuoka A, Sugawara T (1997) Mol Cryst Liq Cryst 306:81

    Article  CAS  Google Scholar 

  31. Sugawara T (1999) Mol Cryst Liq Cryst 334:257

    Article  CAS  Google Scholar 

  32. Nakazaki J, Matsushita MM, Izuoka A, Sugawara T (1999) Tetrahedron Lett 40:5027

    Article  CAS  Google Scholar 

  33. Yamaguchi K, Okumura M, Nakano M (1992) Chem Phys Lett 191:237

    Article  CAS  Google Scholar 

  34. Sakurai H, Izuoka A, Sugawara T (2000) J Am Chem Soc 122:9723

    Article  CAS  Google Scholar 

  35. Nakazaki J, Ishikawa Y, Izuoka A, Sugawara T, Kawada Y (2000) Chem Phys Lett 319:385

    Article  CAS  Google Scholar 

  36. Nakazaki J, Chung I, Matsushita MM, Sugawara T, Watanabe R, Izuoka A, Kawada Y (2003) J Mater Chem 13:1011

    Article  CAS  Google Scholar 

  37. Matsushita MM, Kawakami H, Kawada Y, Sugawara T (2007) Chem Lett 36:110

    Article  CAS  Google Scholar 

  38. Matsushita MM, Kawakami H, Sugawara T, Ogata M (2008) Phys Rev B 77:195208

    Article  Google Scholar 

  39. Emberly EG, Kirczenow G (2002) Chem Phys 281:311

    Article  CAS  Google Scholar 

  40. Pati R, Senapati L, Ajayan PM, Nayak SK (2003) Phys Rev B 68:100407

    Article  Google Scholar 

  41. García JCS, Horowitz G, Brédas JL, Cornil J (2003) J Chem Phys 119:12563

    Article  Google Scholar 

  42. Jalili S, Tabar HR (2005) Phys Rev B 71:165410

    Article  Google Scholar 

  43. Viljas JK, Pauly F, Cuevas JC (2008) Phys Rev B 77:155119

    Article  Google Scholar 

  44. Evans JS, Cheng C-L, Voorhis TV (2008) Phys Rev B 78:165108

    Article  Google Scholar 

  45. Zhou L, Yang S-W, Ng M-F, Sullivan MB, Tan VBC, Shen L (2008) J Am Chem Soc 130:4023

    Article  CAS  Google Scholar 

  46. Wang L, Cai Z, Wang J, Lu J, Luo G, Lai L, Zhou J, Qin R, Gao Z, Yu D, Li G, Mei WN, Sanvito S (2008) Nano Lett 8:3640

    Article  CAS  Google Scholar 

  47. Imamura A, Aoki Y, Maekawa K (1991) J Chem Phys 95:5419

    Article  CAS  Google Scholar 

  48. Gu FL, Aoki Y, Imamura A, Bishop DM, Kirtman B (2003) Mol Phys 101:1487

    Article  CAS  Google Scholar 

  49. Ohnishi S, Gu FL, Naka K, Imamura A, Kirtman B, Aoki Y (2004) J Phys Chem A 108:8478

    Article  CAS  Google Scholar 

  50. Gu FL, Aoki Y, Korchowiec J, Imamura A, Kirtman B (2004) J Chem Phys 121:10385

    Article  CAS  Google Scholar 

  51. Aoki Y, Gu FL, Korchowiec J, Imamura A, JST (2008) Japan Patent No. 4221351, 21 Nov 2008

  52. Korchowiec J, Gu FL, Imamura A, Kirtman B, Aoki Y (2005) Int J Quantum Chem 102:785

    Article  CAS  Google Scholar 

  53. Korchowiec J, Gu FL, Aoki Y (2005) Int J Quantum Chem 105:875

    Article  CAS  Google Scholar 

  54. Makowski M, Korchowiec J, Gu FL, Aoki Y (2006) J Comp Chem 27:1603

    Article  CAS  Google Scholar 

  55. Gu FL, Imamura A, Aoki Y (2006) Elongation method for polymers and its application to nonlinear optics, in atoms, molecules and clusters in electric fields: theoretical approaches to the calculation of electric polarizabilities. In: Maroulis G (ed) Imperial College Press, vol 1, pp 97–177

  56. Orimoto Y, Gu FL, Imamura A, Aoki Y (2007) J Chem Phys 126:215104

    Article  Google Scholar 

  57. Ohnishi S, Orimoto Y, Gu FL, Aoki Y (2007) J Chem Phys 127:084702

    Article  Google Scholar 

  58. Zhang R, Tian WQ, Gu FL, Aoki Y (2007) J Phys Chem C 111:6350

    Article  CAS  Google Scholar 

  59. Räther G, Aoki Y, Imamura A (1999) Int J Quantum Chem 74:35

    Article  Google Scholar 

  60. GAMESS, Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347

    Article  CAS  Google Scholar 

  61. Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, Gaussian, Inc., Wallingford, CT, 2004

  62. Parr RG, Yang W (1989) International series of monographs on chemistry 16: density-functional theory of atoms and molecules. Oxford University Press, New York, pp 142–168

    Google Scholar 

Download references

Acknowledgments

This work was supported by a grant-in-aid from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan (No 19350012) and Group, PRESTO, Japan Science and Technology Agency (JST). The calculations were performed on the Linux PC clusters in our laboratory.

Author information

Author notes

  1. Feng Long Gu

    Present address: Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510631, China

  2. Jacek Korchowiec

    Present address: K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060, Kraków, Poland

Authors and Affiliations

  1. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan

    Yuuichi Orimoto, Feng Long Gu, Jacek Korchowiec & Yuriko Aoki

  2. Hiroshima Kokusai Gakuin University, 6-20-1 Nakano, Aki-ku, Hiroshima, 739-0321, Japan

    Akira Imamura

  3. Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama, 332-0012, Japan

    Yuriko Aoki

Authors
  1. Yuuichi Orimoto
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Feng Long Gu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jacek Korchowiec
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Akira Imamura
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yuriko Aoki
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Yuriko Aoki.

Additional information

Dedicated to Professor Sándor Suhai on the occasion of his 65th birthday and published as part of the Suhai Festschrift Issue.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Orimoto, Y., Gu, F.L., Korchowiec, J. et al. Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field. Theor Chem Acc 125, 493–501 (2010). https://doi.org/10.1007/s00214-009-0662-5

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-009-0662-5

Keywords

Search

Navigation