On the use of the whole eigenvalue spectrum to obtain single molecule band structures and solid band gaps for molecular electronics studies

Journal of the Chilean Chemical Society

Volumn 51, Issue 2, 2006, Pages 905-912

  Gómez Jeria, Juan S ^a,b  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

^b UNIVERSITY OF CHILE   (Chile)

Author keywords

ADF; Band structure; Buckminsterfullerene; Eigenvalue spectrum; Molecular electronics; Solid band gap

Indexed keywords

EID: 33745869691     PISSN: 07179324     EISSN: 07179324     Source Type: Journal    
DOI: 10.4067/s0717-97072006000200014     Document Type: Article

References (54)

1. J.R. Heat and M.A. Ratner, Physics Today, May, 43 (2003).
2. H. Hahn, Adv. Eng. Mater. 5, 277 (2003).
3. Rigler, R.; Orrit, M.; Basche, T. (Eds.). Single Molecule Spectroscopy Nobel Conference Lectures Series: Springer Series in Chemical Physics, Vol. 67, 2001.
4. D. Aspnes, Nuovo Cimento, 39, 337 (1977).
5. M. Cardona, Solid State Physics, Suppl. (1969).
6. D. L. Greenaway and K. Harbeke. Optical Properties and Band Structures of Semiconductors (Oxford: Pergamon Press. 1968).
7. F. Bassani and G. Pastori. Electronic States and Optical Transition in Solids (Oxford: Pergamon Press. 1975).
8. N. V. Smith. Photoelectron Spectroscopy of Solids. (New York: Springer. 1977).
9. P. D. Johnson, Rep. Prog. Phys, 60, 1217 (1997).
10. N.V. Smith, Rep. Prog. Phys., 51, 1227 (1988).
11. S. Hüfner. Photoelectron Spectroscopy (New York: Springer. 2003).
12. J.S. Gómez-Jeria, N. Gónzalez-Tejeda and F. Soto-Morales, J. Chil. Chem. Soc., 48, 85 (2003).
13. G. te Velde, F.M. Bickelhaupt, S.J.A. van Gisbergen, C. Fonseca Guerra, E.J. Baerends, J.G. Snijders, T. Ziegler, J. Comput. Chem. 22, 931-967 (2001).
14. C. Fonseca Guerra, J.G. Snijders, G. te Velde, and E.J. Baerends, Theor. Chem. Acc. 99, 391 (1998).
15. ADF-2004.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
16. Slater, J.C. Quantum Theory of Molecules and Solids. Vol. 4. McGraw"Hill, New York, 1974.
17. H. Vosko, L. Wilk, and M. Nusair. Can. J. Phys., 58, 1200 (1980).
18. A.D. Becke, Physical Review A, 38, 3098 (1988).
19. J.P. Perdew, Physical Review B, 33, 8822 (1986).
20. H.L.Yu, Phys. Rev. B15, 3609 (1977).
21. A. Rochefort, D.R. Salahub and P. Avouris, J. Phys. Chem., B103, 641 (1999).
22. S.J. Sferco and M.C.G. Passegi, J. Phys. C: Solid State Phys., 18, 3717 (1985).
23. J.H. Weaver, J.L. Martins, T. Komeda, Y. Chen, T.R.Ohno, G.H. Kroll, N. Troullier, R. E. Hauffer and R.E. Smalley, Phys. Rev. Lett. 13, 1741 (1991).
24. T.H. Ohno, Y. Chen, S.E. Harvey, G.H. Kroll, J.H. Weaver, R.E. Hauffer and R.E. Smalley, Phys. Rev., B44, 13747 (1991).
25. R.W. Lof, M.A. van Veenendaal, B. Koopmans, H.T. Jonkman and G.A. Sawatzky, Phys. Rev. Lett., 68, 3924 (1992).
26. M.B. Jost, N. Troullier, D.M. Poirier, J.L. Martins, J.H. Weaver, L.P.F. Chibante and R. E. Smalley, Phys. Rev. B44, 1966 (1991).
27. D. R. Huffman in: Nanomaterials: Synthesis, properties and Applications. A. S. Edelstein and R. C. Cammarata, Eds. (IOP, Philadelphia. 2002). Pp.477-494.
28. C. S. Yanoni, R. D. Johnson, G. Meijier, D. S. Bethune and J. R. Salem, J. Phys. Chem., 95, 9 (1991).
29. R. D. Johnson, C. S. Yanoni, H. C. Dorn, J. R. Salem and D. S. Bethune, Science, 255, 1235 (1992).
30. For ionization potential: D. Muigg, P. Scheier, K. Becker and T.D. Mark, J. Phys. B, 29, 5193 (1996);
31. M. SaiBaba, T.S. LakshmiNarasimhan, R. Balasubramanian and C. K. Mathews , J. Phys. Chem., 99, 3020, (1995);
32. P. Scheier, B. Dunser, R. Worgotter, M. Lezius, R. Robl and Mark, T.D., Int. J. Mass Spectrom. Ion Processes, 138, 77 (1994);
33. R.D. Beck, P. Weis, G. Brauchle and M.M. Kappes , J. Chem. Phys., 100, 262 (1994);
34. M. SaiBaba, T.S. LakshmiNarasimhan, R. Balasubramanian and C.K. Mathews, Int. J. Mass Spectrom. Ion Processes, 125, R1 (1993);
35. K.K. Yoo, B. Ruscic and J.J. Berkowitz, Chem. Phys., 96, 911 (1992);
36. M. SaiBaba, T.S. LakshmiNarasimhan, R. Balasubramanian and C.K. Mathews, Int. J. Mass Spectrom. Ion Processes, 114, R1 (1992);
37. I.V. Hertel, H. Steger, J. DeVries, B. Weisser, C. Menzel, B. Kamke and W. Kamke, Phys. Rev. Lett., 68, 784 (1992);
38. J. DeVries, H. Steger, B. Kamke, C. Menzel, B. Weisser, W. Kamke and I.V. Hertel, Chem. Phys. Lett., 188, 159 (1992);
39. J.A. Zimmerman and J.R. Eyler, J. Chem. Phys., 94, 3556 (1991);
40. S.W. McElvany and B.H. Bach, Proc. 39th ASMS Conference on Mass Spectrometry and Allied Topics, 39, 422 (1991);
41. D.L. Lichtenberger, M.E. Jatko, K.W. Nebesny, C.D. Ray, D.R. Huffman, L.D. Lamb, Mater. Res. Soc. Symp. Proc., 206, 673 (1991);
42. D.L. Lichtenberger, K.W. Nebesny, C.D. Ray, D.R. Huffman and L.D. Lamb, J. Am. Chem. Soc., 176, 203 (1991).
43. For electron affinity: X.B. Wang, C.F. Ding and L.S. Wang, J. Chem. Phys., 110, 8217 (1999);
44. C. Brink, L.H. Andersen, P. Hvelplund, D. Mathur and J.D. Voldstad , Chem. Phys. Lett., 233, 52 (1995);
45. L.- S. Wang, J. Conceicao, C. Jin, R.E. Smalley, Chem. Phys. Lett., 182, 5 (1991);
46. B. Palpant, A. Otake, F. Hayakawa, Y. Negishi, G.H. Lee, A. Nakajima and K. Kaya, Phys. Rev. B-Condens Matter, 60, 4509 (1999);
47. G. Chen, S. Ma, R.G. Cooks, H.E. Bronstein, M.D. Best and L.T. Scott, J. Mass Spectrom., 32, 1305 (1997);
48. S.H. Yang, C.L. Pettiette, J. Conceicao, O. Cheshnovsky and R.E. Smalley, Chem. Phys. Lett., 139, 233 (1987).
49. R. S. Kremer, T. Rabenau, W. K. Maser, M. Kaiser, A. Simon, M. Haluiska and H. Kuzmany, Appl. Phys., A56, 211 (1993).
50. S. Saito and A. Oshiyama, Phys. Rev. Lett., 66, 2637 (1991).
51. G. Gensterblum, J.J. Pireaux, P.A. Thiry, R. Caudano, J.P. Vigneron, Ph. Lambin, and A.A. Lucas, Phys. Rev. Lett., 67, 2171 (1991).
52. A. Skumanich, Chem. Phys. Lett., 182, 486 (1991).
53. J.P. Hare, H.W. Kroto and R. Taylor, Chem. Phys. Lett., 177, 394 (1991).
54. A. Franklin, The Epistemology of Experiment, in: D. Gooding, T. Pinch and S. Schaffer, Eds., The uses of Experiment (Cambrige U. Press, Cambridge 1989). Pp.437-467.