Ab initio depolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 15, 2009, Pages

  Piacenza, M ^a   D'Agostino, S ^a   Fabiano, E ^a   Della Sala, F ^a  

^a NATIONAL NANOTECHNOLOGY LABORATORY   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 71449092550     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.153101     Document Type: Article

References (34)

1. N. J. Tao, Nat. Nanotechnol. 1, 173 (2006). 10.1038/nnano.2006.130
2. S. Braun, W. R. Salaneck, and M. Fahlman, Adv. Mater. 21, 1450 (2009). 10.1002/adma.200802893
3. S. G. J. Mathijssen, Adv. Mater. 20, 2703 (2008). 10.1002/adma.200800299
4. M. L. Sushko and A. L. Shluger, Adv. Mater. 21, 1111 (2009). 10.1002/adma.200801654
5. A. Natan, Y. Zidon, Y. Shapira, and L. Kronik, Phys. Rev. B 73, 193310 (2006). 10.1103/PhysRevB.73.193310
6. P. C. Rusu and G. Brocks, J. Phys. Chem. B 110, 22628 (2006). 10.1021/jp0642847
7. G. Heimel, Nano Lett. 7, 932 (2007). 10.1021/nl0629106
8. S. Yanagisawa, K. Lee, and Y. Morikawa, J. Chem. Phys. 128, 244704 (2008). 10.1063/1.2940334
9. J. Topping, Proc. R. Soc. London, Ser. A 114, 67 (1927). 10.1098/rspa.1927.0025
10. B. L. Maschhoff and J. P. Cowin, J. Chem. Phys. 101, 8138 (1994). 10.1063/1.468241
11. D. Cornil, Adv. Funct. Mater. 17, 1143 (2007). 10.1002/adfm.200601116
12. E. V. Tsiper and Z. G. Soos, Phys. Rev. B 64, 195124 (2001). 10.1103/PhysRevB.64.195124
13. L. Bengtsson, Phys. Rev. B 59, 12301 (1999). 10.1103/PhysRevB.59.12301
14. B. Champagne, J. Phys. Chem. A 104, 4755 (2000). 10.1021/jp993839d
15. S. Kümmel, L. Kronik, and J. P. Perdew, Phys. Rev. Lett. 93, 213002 (2004). 10.1103/PhysRevLett.93.213002
16. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
17. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). 10.1103/RevModPhys.80.3
18. C. Pisani, J. Chem. Phys. 122, 094113 (2005). 10.1063/1.1857479
19. X. Wu, A. Selloni, and R. Car, Phys. Rev. B 79, 085102 (2009). 10.1103/PhysRevB.79.085102
20. O. S. Jenkins and K. L. C. Hunt, J. Mol. Struct.: THEOCHEM 633, 145 (2003). 10.1016/S0166-1280(03)00269-0
21. R. Ahlrichs, TURBOMOLE Ver. 5.10 (www.turbomole.com).
22. A. M. Burow, J. Chem. Phys. 130, 174710 (2009). 10.1063/1.3123527
23. A complete SPICE-DFT run on takes 5-15 min (1 cpu).
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
25. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
26. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001). 10.1063/1.1398093
27. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
28. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
29. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000). 10.1063/1.1290013
30. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). 10.1063/1.467146
31. L. Romaner, Adv. Funct. Mater. 18, 3999 (2008). 10.1002/adfm.200800876
32. S. Baroni, PWSCF Ver. 3.2 (www.quantum-espresso.org).
33. L. Romaner, G. Heimel, and E. Zojer, Phys. Rev. B 77, 045113 (2008). 10.1103/PhysRevB.77.045113
34. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304