Simulating STM transport in alkanes from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 20, 2009, Pages

  Toher, C ^a,b   Rungger, I ^a   Sanvito, S ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 67649450251     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.205427     Document Type: Article

References (38)

1. G. Binnig, H. Rohrer, Ch. Gerber, and E. Weibel, Appl. Phys. Lett. 40, 178 (1982) 10.1063/1.92999
2. G. Binnig, H. Rohrer, Ch. Gerber, and E. Weibel, Phys. Rev. Lett. 49, 57 (1982). 10.1103/PhysRevLett.49.57
3. F. Meier, L. Zhou, J. Wiebe, and R. Wiesendanger, Science 320, 82 (2008). 10.1126/science.1154415
4. M. F. Crommie, C. P. Lutz, and D. M. Eigler, Science 262, 218 (1993). 10.1126/science.262.5131.218
5. B. Xu and N. J. Tao, Science 301, 1221 (2003). 10.1126/science.1087481
6. X. Xiao, B. Xu, and N. J. Tao, Nano Lett. 4, 267 (2004). 10.1021/nl035000m
7. R. Temirov, A. Lassise, F. B. Anders, and F. S. Tautz, Nanotechnology 19, 065401 (2008). 10.1088/0957-4484/19/6/065401
8. F. Pump, R. Temirov, O. Neucheva, S. Soubatch, S. Tautz, M. Rohlfing, and G. Cuniberti, Appl. Phys. A 93, 335 (2008). 10.1007/s00339-008-4837-z
9. J. Bardeen, Phys. Rev. Lett. 6, 57 (1961). 10.1103/PhysRevLett.6.57
10. J. Tersoff and D. R. Hamann, Phys. Rev. Lett. 50, 1998 (1983) 10.1103/PhysRevLett.50.1998
11. J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985). 10.1103/PhysRevB.31.805
12. A. R. Rocha, V. M. García-Suárez, S. Bailey, C. Lambert, J. Ferrer, and S. Sanvito, Nature Mater. 4, 335 (2005). 10.1038/nmat1349
13. A. R. Rocha, V. M. García-Suárez, S. Bailey, C. Lambert, J. Ferrer, and S. Sanvito, Phys. Rev. B 73, 085414 (2006) 10.1103/PhysRevB.73. 085414
14. SMEAGOL is available at www.smeagol.tcd.ie.
15. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002) 10.1103/PhysRevB.65.165401
16. J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001). 10.1103/PhysRevB.63.245407
17. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, UK, 1995).
18. H. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
19. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
20. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
21. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 64, 235111 (2001). 10.1103/PhysRevB.64.235111
22. O. Paz and J. M. Soler, Phys. Status Solidi B 243, 1080 (2006). 10.1002/pssb.200541453
23. J. Pflaum, G. Bracco, F. Schreiber, R. Colorado, Jr., O. E. Shmakova, T. R. Lee, G. Scoles, and A. Kahn, Surf. Sci. 498, 89 (2002). 10.1016/S0039- 6028(01)01495-9
24. Q. Sun and A. Selloni, J. Phys. Chem. A 110, 11396 (2006). 10.1021/jp064905w
25. I. Rungger and S. Sanvito, Phys. Rev. B 78, 035407 (2008). 10.1103/PhysRevB.78.035407
26. A. R. Rocha and S. Sanvito, Phys. Rev. B 70, 094406 (2004). 10.1103/PhysRevB.70.094406
27. C. Toher and S. Sanvito, Phys. Rev. B 77, 155402 (2008). 10.1103/PhysRevB.77.155402
28. Note that this is the LDA HOMO-LUMO gap calculated from the Kohn-Sham eigenvalues. As such, in general it is not expected to be a good estimate of the actual experimental gap, which is the difference between the ionization potential and the electron affinity of the molecule. In this case however the junction is in a tunneling regime already at this LDA level and possible corrections are expected to produce only minor quantitative changes to the calculated transport properties.
29. F. Picaud, A. Smogunov, A. Dal Corso, and E. Tosatti, J. Phys.: Condens. Matter 15, 3731 (2003). 10.1088/0953-8984/15/22/307
30. J. K. Tomfohr and O. F. Sankey, Phys. Rev. B 65, 245105 (2002). 10.1103/PhysRevB.65.245105
31. The sulphur-surface distance is defined as the distance between the S atom of the thiol group and the hollow position in the fcc (111) surface.
32. H. Sellers, A. Ullman, Y. Shnidman, and J. E. Eilers, J. Am. Chem. Soc. 115, 9389 (1993). 10.1021/ja00074a004
33. J.-G. Wang, E. Prodan, R. Car, and A. Selloni, Phys. Rev. B 77, 245443 (2008). 10.1103/PhysRevB.77.245443
34. P. G. Piva, G. A. DiLabio, J. L. Pitters, J. Zikovsky, M. Rezeq, S. Dogel, W. A. Hofer, and R. A. Wolkow, Nature (London) 435, 658 (2005). 10.1038/nature03563
35. Note that in our transport calculation the bias window is introduced by shifting the chemical potentials of both the tip and the substrate by ±eV/2. This is however completely equivalent to the standard STM setup where the sample potential is kept fixed and the voltage is applied to the tip. Note also that the definition of bias polarity in our work is opposite to that of Pflaum (Ref.).
36. C. Toher and S. Sanvito, Phys. Rev. Lett. 99, 056801 (2007). 10.1103/PhysRevLett.99.056801
37. C. D. Pemmaraju, T. Archer, D. Sanchez-Portal, and S. Sanvito, Phys. Rev. B 75, 045101 (2007). 10.1103/PhysRevB.75.045101
38. C. D. Pemmaraju, S. Sanvito, and K. Burke, Phys. Rev. B 77, 121204 (R), (2008). 10.1103/PhysRevB.77.121204