Electronic properties of guanine-based nanowires

Solid State Communications

Volumn 131, Issue 9-10 SPEC. ISS., 2004, Pages 557-564

  Calzolari, A ^a   Di Felice, R ^a   Molinari, E ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

A. Nanostructures; D. Electronic band structure; D. Electronic transport

Indexed keywords

BAND STRUCTURE; BIOCHEMISTRY; DNA; ELECTRIC CHARGE; ELECTRIC CONDUCTIVITY; ELECTRONIC PROPERTIES; HYDROGEN BONDS; OXIDATION; SEPARATION;

ELECTRONIC BAND STRUCTURES; ELECTRONIC TRANSPORT; MOLECULAR ELECTRONICS; NANOSTRUCTURES;

NANOSTRUCTURED MATERIALS;

EID: 3242779495     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2004.05.032     Document Type: Article

References (54)

1. Lehn J.M. Angew. Chem., Int. Ed. Engl. 29:1990;1304.
2. Eley D.D., Spivey D.I. Trans. Faraday Soc. 12:1962;245.
3. Murphy C.J., Arkin M.R., Jenkins Y., Ghatlia N.D., Bossmann S.H., Turro N.J., Barton J.K. Science. 262:1993;1025 Kelley S.O., Jackson N.M., Hill M.G., Barton J.K. Angew. Chem., Int. Ed. 38:1999;3629. and references therein.
4. Murphy C.J., Arkin M.R., Jenkins Y., Ghatlia N.D., Bossmann S.H., Turro N.J., Barton J.K. Science. 262:1993;1025 Kelley S.O., Jackson N.M., Hill M.G., Barton J.K. Angew. Chem., Int. Ed. 38:1999;3629. and references therein.
5. Giese B. Acc. Chem. Res. 33:2000;631.
6. Sugiyama H., Saito I. J. Am. Chem. Soc. 118:1996;7063.
7. Heller A. Faraday Discuss. 116:2000;1.
8. Meggers E., Michel-Beyerle M.E., Giese B. J. Am. Chem. Soc. 120:1998;12950.
9. Williams T.T., Odom D.T., Barton J.K. J. Am. Chem. Soc. 122:2000;9048.
10. Aviram A., Ratner M. Molecular electronics. Ann. N.Y. Acad. Sci. 1998.
11. Braun E., Eichen Y., Sivan U., Ben-Yoseph G. Nature. 391:1998;775 Keren K., Krueger M., Gilad R., Ben-Yoseph G., Sivan U., Braun E. Science. 297:2002;72.
12. Braun E., Eichen Y., Sivan U., Ben-Yoseph G. Nature. 391:1998;775 Keren K., Krueger M., Gilad R., Ben-Yoseph G., Sivan U., Braun E. Science. 297:2002;72.
13. Seminario J.M., De La Cruz C.E., Derosa P.A. J. Am. Chem. Soc. 123:2001;5626.
14. Porath D., Cuniberti G., Di Felice R. Schuster G. Long-range Charge Transfer in DNA. Topics in Current Chemistry. 2004;183-227 Springer, Heidelberg.
15. Dekker C., Ratner M.A. PhysicWeb. 14:2001.
16. de Pablo P.J., Moreno-Herrero F., Colchero J., Gómez Herrero J., Herrero P., Baró A.M., Ordejon P., Soler J.M., Artacho E. Phys. Rev. Lett. 85:2000;4992.
17. Storm A.J., van Noort J., de Vries S., Dekker C. Appl. Phys. Lett. 79:2001;3881.
18. Porath D., Bezryadin A., de Vries S., Dekker C. Nature. 403:2000;635.
19. Rakitin A., Aich P., Papadopoulos C., Kobzar Y., Vedeneev A.S., Lee J.S., Xu J.M. Phys. Rev. Lett. 86:2001;3670.
20. Fink H.-W., Schönenberger C. Nature. 398:1999;407.
21. Kasumov A.Y., Kociak M., Guéron S., Reulet B., Volkov V.T., Klinov D.V., Bouchiat H. Science. 291:2001;280.
22. Gu J., Tanaka S., Otsuka Y., Tabata H., Kawai T. Appl. Phys. Lett. 80:2002;688.
23. Gottarelli G., Masiero S., Mezzina E., Spada G.P., Mariani P., Recanatini M. Helv. Chimica Acta. 81:1998;2078.
24. Gottarelli G., Spada G.P., Garbesi A. Atwood J.L., Davies J.E.D., MacNicol D.D., Vögtle F. Comprehensive Supramolecular Chemistry. vol. 9:1996;Pergamon, New York.
25. Laughlan G., Murchie A.I.H., Norman D.G., Moore M.H., Moody P.C.E., Lilley D.M.J., Luisi B. em Science. 265:1994;520 Phillips K., Dauter Z., Murchie A.I.H., Lilley D.M.J., Luisi B. J. Mol. Biol. 273:1997;171. X-ray structure: NDB ID UDF062.
26. Laughlan G., Murchie A.I.H., Norman D.G., Moore M.H., Moody P.C.E., Lilley D.M.J., Luisi B. em Science. 265:1994;520 Phillips K., Dauter Z., Murchie A.I.H., Lilley D.M.J., Luisi B. J. Mol. Biol. 273:1997;171. X-ray structure: NDB ID UDF062.
27. Giorgi T., Grepioni F., Manet I., Mariani P., Masiero S., Mezzina E., Pieraccini S., Saturni L., Spada G.P., Gottarelli G. Chem. Eur. J. 8:2002;2143.
28. Rinaldi R., Branca E., Cingolani R., Masiero S., Spada G.P., Gottarelli G. Appl. Phys. Lett. 78:2001;3541.
29. Rinaldi R., Branca E., Cingolani R., Di Felice R., Calzolari A., Molinari E., Masiero S., Spada G.P., Gottarelli G., Garbesi A. Aviram A., Ratner M., Mujica V. Molecular Electronics II. Ann. N.Y. Acad. Sci. 2002;184-192.
30. Maruccio G., Visconti P., Arima V., D'Amico S., Biasco A., D'Amone E., Cingolani R., Rinaldi R., Masiero S., Giorgi T., Gottarelli G. Nano Lett. 3:2003;479.
31. Dreizler R.M., Gross E.K.U. Density Functional Theory. An Approach to the Quantum Many-Body Problem. 1990;Springer, Berlin.
32. Friesner R.A., Dunietz B.D. Acc. Chem. Res. 34:2001;351.
33. Di Felice R., Calzolari A., Molinari E., Garbesi A. Phys. Rev. B. 65:2002;045104.
34. Calzolari A., Di Felice R., Molinari E., Garbesi A. Appl. Phys. Lett. 80:2002;3331.
35. Di Felice R., Calzolari A., Zhang H. Nanotechnology. 2004;. in press.
36. Gervasio F.L., Carloni P., Parrinello M. Phys. Rev. Lett. 89:2002;108102.
37. Adessi C., Walch S., Anantram M.P. Phys. Rev. B. 67:2003;081405(R) Adessi C., Anantram M.P. Appl. Phys. Lett. 82:2003;2353.
38. Adessi C., Walch S., Anantram M.P. Phys. Rev. B. 67:2003;081405(R) Adessi C., Anantram M.P. Appl. Phys. Lett. 82:2003;2353.
39. Bernasconi M., Silvestrelli P.L., Parrinello M. Phys. Rev. Lett. 81:1998;1235.
40. Becke A.D. Phys. Rev. A. 38:1988;3098 Lee C., Yang W., Parr R.C. Phys. Rev. B. 37:1988;785.
41. Becke A.D. Phys. Rev. A. 38:1988;3098 Lee C., Yang W., Parr R.C. Phys. Rev. B. 37:1988;785.
42. Troullier N., Martins J.L. Phys. Rev. B. 43:1991;1993.
43. Kleinman L., Bylander D.M. Phys. Rev. Lett. 48:1982;1425.
44. Louie S.G., Froyen S., Cohen M.L. Phis. Rev. B. 26:1982;1738.
45. Ye Y.-J., Chen R.-S., Martinez A., Otto P., Ladik J. Solid State Commun. 112:1999;139 Ye Y.-J., Jiang Y. Int. J. Quant. Chem. 78:2000;112.
46. Ye Y.-J., Chen R.-S., Martinez A., Otto P., Ladik J. Solid State Commun. 112:1999;139 Ye Y.-J., Jiang Y. Int. J. Quant. Chem. 78:2000;112.
47. 3 is the reciprocal lattice vector along the stacking direction.
48. Williamson J.R., Raughuraman M.K., Cech T.R. Cell. 59:1989;871.
49. Marsh T.C., Vasenka J., Enderson E. Nucleic Acids Res. 23:1995;696.
50. Calzolari A., Marzari N., Souza I., Buongiorno Nardelli M. Phys. Rev. B. 69:2004;035108.
51. 3 solutions. The deoxyguanosine molecule is constituted of the guanine base and the deoxyribose (DNA-sugar). In the experimental structure, lipophilic alkyl chains are attached to each deoxyguanosine in order to stabilize the structure. In our model, instead, we leave out the sugar and the attached alkyl chains.
52. Šponer J., Leszczynski J., Hobza P. J. Phys. Chem. 100:1996;1965.
53. Calzolari A., Di Felice R., Molinari E., Garbesi A. Physica E. 13:2002;1236.
54. Guanine, being a heteronuclear and non-center symmetric molecule, has an highly asymmetric charge distribution, which induces a net dipole (|μ̄| =6.9 D), lying on the plane of the molecule. The calculation of the macroscopic polarization of a periodic crystal needs the quantum mechanical approach (King-Smith, et al. Phys. Rev. B 74, R1651 (1993)), which requires the calculation of the Berry phase or the Wannier centers for the electronic wavefunctions. In our case, we calculated the dipole moment for two finite sequences of Gs in ribbon-like configuration.