Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 11, 2008, Pages

  Stadler, R ^a,b   Geskin, V ^a   Cornil, J ^a  

^a UNIVERSITY OF MONS   (Belgium)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 51749124051     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.113402     Document Type: Article

References (35)

1. Introducing Molecular Electronics, Lecture Notes in Physics Vol. 680, edited by, G. Cuniberi,,, G. Fagas,, and, K. Richter, (Springer, New York, 2005).
2. L. P. Kouwenhoven, D. G. Austing, and S. Tarucha, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/64/6/201 64, 701 (2001).
3. S. Kubatkin, A. Danilov, M. Hjort, J. Cornil, J. L. Brdas, N. Stuhr-Hansen, P. Hedegård, and T. Bjørnholm, Nature (London) NATUAS 0028-0836 10.1038/nature02010 425, 698 (2003)
4. A. Danilov, S. Kubatkin, S. Kafanov, P. Hedegård, N. Stuhr-Hansen, K. Moth-Poulsen, and T. Bjørnholm, Nano Lett. NALEFD 1530-6984 10.1021/nl071228o 8, 1 (2008).
5. A. Nitzan and A. Ratner, Science SCIEAS 0036-8075 10.1126/science.1081572 300, 1384 (2003).
6. M. Brandbyge, J. L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.165401 65, 165401 (2002).
7. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(02)00446-9 281, 151 (2002).
8. A. R. Rocha, V. M. Garcia-Suarez, S. W. Baily, C. J. Lambert, J. Ferrer, and S. Sanvito, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1349 4, 335 (2005).
9. K. S. Thygesen and K. W. Jacobsen, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2005.05.032 319, 111 (2005).
10. S. M. Lindsay and M. A. Ratner, Adv. Mater. (Weinheim, Ger.) ADVMEW 0935-9648 10.1002/adma.200601140 19, 23 (2007).
11. S. Datta, arXiv:cond-mat/0603034 (unpublished)
12. B. Muralidharan, A. W. Ghosh, and S. Datta, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.155410 73, 155410 (2006)
13. B. Muralidharan, A. W. Ghosh, and S. Datta, Mol. Simul. MOSIEA 0892-7022 10.1080/08927020600943923 32, 751 (2006).
14. X. Wang, C. D. Spataru, M. S. Hybertsen, and A. J. Millis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.045119 77, 045119 (2008).
15. C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.146402 95, 146402 (2005).
16. M. Koentopp, C. Chang, K. Burke, and R. Car, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/8/083203 20, 083203 (2008).
17. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
18. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
19. J. J. Palacios, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.125424 72, 125424 (2005)
20. I. Yanov, Y. Kholod, J. Leszczynski, and J. J. Palacios, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2007.07.084 445, 238 (2007).
21. S. H. Ke, H. U. Baranger, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2743004 126, 201102 (2007).
22. Q. Wu and T. Van Voorhis, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.024502 72, 024502 (2005).
23. ATK, Version 2.2, atomistix a/s, 2004, www.atomistix.com.
24. K. Stokbro, J. Taylor, and M. Brandbyge, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja028229x 125, 3674 (2003).
25. F. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1515484 117, 9234 (2002).
26. GAUSSIAN 98, Revision A.11.3, Gaussian, Inc., Pittsburgh, PA, 2002; www.gaussian.com
27. W. Kohn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.4331 33, 4331 (R) (1986).
28. A. R. Williams, R. A. deGroot, and C. B. Sommers, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.431382 63, 628 (1975).
29. It might seem counterintuitive to rely on a threshold voltage for the transfer of half an electron since the concept of fractional charges is somewhat artificial in quantum theory. This concept is, however, implicit in DFT where the central variable is the electron density. In correlated quantum-chemical approaches, the relation between E, V, and N in Eq. 1 still holds since the transfer of ±0.5e and ±1.0e occurs at the same voltages due to the step-like change in the charge N as a function of the voltage V.
30. A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2566637 126, 104102 (2007)
31. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.115123 77, 115123 (2008)
32. P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008).
33. B. S. Jursic, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(98)00620-4 491, 11 (1999).
34. J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 97, 216405 (2006).
35. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).