Benzene adsorbed on Si(001): The role of electron correlation and finite temperature

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 4, 2012, Pages

  Kim, Hyun Jung ^a   Tkatchenko, Alexandre ^b   Cho, Jun Hyung ^a   Scheffler, Matthias ^b  

^a Hanyang University   (South Korea)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863062698     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.041403     Document Type: Article

References (36)

1. J. T. Yates Jr., Science SCIEAS 0036-8075 10.1126/science.279.5349.335 279, 335 (1998). (Pubitemid 28063359)
2. R. J. Hamers, Nature (London) NATUAS 0028-0836 10.1038/35087682 412, 489 (2001). (Pubitemid 32743814)
3. J. M. Tour, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar0000612 33, 791 (2000).
4. R. A. Wolkow, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.50.1.413 50, 413 (1999).
5. S. F. Bent, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01553-9 500, 879 (2002). (Pubitemid 34222929)
6. Y. Taguchi, M. Fujisawa, T. Takaoka, T. Okada, and M. Nishijima, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461498 95, 6870 (1991).
7. S. Gokhale, P. Trischberger, D. Menzel, W. Widdra, H. Dröge, H.-P. Steinrück, U. Birkenheuer, U. Gutdeutsch, and N. Rösch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475945 108, 5554 (1998).
8. M. J. Kong, A. V. Teplyakov, J. G. Lyubovitsky, and S. F. Bent, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00336-7 411, 286 (1998).
9. N. Witkowski, F. Hennies, A. Pietzsch, S. Mattsson, A. Föhlisch, W. Würth, M. Nagasono, and M. N. Piancastelli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.115408 68, 115408 (2003).
10. N. Witkowski, O. Pluchery, and Y. Borensztein, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.075354 72, 075354 (2005). (Pubitemid 43406267)
11. S. Alavi, R. Rousseau, S. N. Patitsas, G. P. Lopinski, R. A. Wolkow, and T. Seideman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.5372 85, 5372 (2000). (Pubitemid 32089634)
12. B. Borovsky, M. Krueger, and E. Ganz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.R4269 57, R4269 (1998).
13. G. P. Lopinski, D. J. Moffatt, and R. A. Wolkow, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)01317-1 282, 305 (1998).
14. G. Nisbet, C. L. A. Lamont, M. Polcik, R. Terborg, D. I. Sayago, M. Kittel, J. T. Hoeft, R. L. Toomes, and D. P. Woodruff, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/30/304206 20, 304206 (2008).
15. W. A. Hofer, A. J. Fisher, G. P. Lopinski, and R. A. Wolkow, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.085314 63, 085314 (2001).
16. P. L. Silvestrelli, F. Ancilotto, and F. Toigo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.1596 62, 1596 (2000).
17. J.-Y. Lee and J.-H. Cho, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.235317 72, 235317 (2005). (Pubitemid 43029194)
18. Y. Jung and M. S. Gordon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0402093 127, 3131 (2005). (Pubitemid 40349893)
19. K. Johnston, J. Kleis, B. I. Lundqvist, and R. M. Nieminen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.121404 77, R121404 (2008).
20. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005 102, 073005 (2009).
21. D. Langreth and J. Perdew, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.15.2884 15, 2884 (1977).
22. O. Gunnarson and B. Lundqvist, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.4274 13, 4274 (1976).
23. X. Ren, P. Rinke, and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.045402 80, 045402 (2009).
24. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.06.022 180, 2175 (2009).
25. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (E) (1997).
27. S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.146107 96, 146107 (2006);
28. D. C. Langreth, B. I. Lundqvist, S. D. Chakarova-Käck, V. R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P. G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/8/084203 21, 084203 (2009).
29. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.041403 for the calculated adsorption energies, bond lengths, energy gap, and energy decomposition for benzene adsorption on Si(001).
30. 44 clusters, but does not influence the order of stability between TB and BF.
31. G. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.107.245501 107, 245501 (2011).
32. Table II in the Supplemental Material (Ref.).
33. W. M. Lampart, D. P. Schofield, R. A. Christie, and K. D. Jordan, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970802317504 106, 1697 (2008).
34. Q. M. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.176103 98, 176103 (2007). (Pubitemid 46644548)
35. M. Scheffler, in Physics of Solid Surfaces-1987, edited by, J. Koukal, (Elsevier, Amsterdam, 1988), pp. 115-122.
36. B. Naydenov and W. Widdra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2794341 127, 154711 (2007).