Structure determination of chemisorbed chirality transfer complexes: Accelerated STM analysis and exchange-correlation functional sensitivity

Surface Science

Volumn 629, Issue , 2014, Pages 48-56

  Groves, M N ^a   Goubert, G ^b   Rasmussen, A M H ^a   Dong, Y ^b   Lemay, J C ^b   Demers Carpentier, V ^b   McBreen, P H ^b   Hammer, B ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITÉ LAVAL   (Canada)

Author keywords

Asymmetric hydrogenation; Chiral modifier; Density functional theory; Heterogeneous catalysis; Prochiral substrate; Scanning tunneling microscopy

Indexed keywords

CATALYSIS; SCANNING TUNNELING MICROSCOPY;

ASYMMETRIC HYDROGENATION; CHIRAL MODIFIERS; CHIRALITY TRANSFER; EXCHANGE-CORRELATION FUNCTIONALS; STRUCTURE DETERMINATION;

DENSITY FUNCTIONAL THEORY;

EID: 84907890519     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2014.03.008     Document Type: Article

References (44)

1. C. Morin, D. Simon, and P. Sautet J. Phys. Chem. B 108 2004 12084
2. Y. Tan, S. Khatua, S. Jenkins, J.-Q. Yu, J. Spencer, and D. King Surf. Sci. 589 2005 173
3. S. Jenkins Proc. R. Soc. A 465 2009 2949
4. K. Tonigold, and A. Gro J. Chem. Phys. 132 2010 224701
5. M. Honkela, J. Björk, and M. Persson Phys. Chem. Chem. Phys. 14 2012 5849
6. T. Chwee, and M. Sullivan J. Chem. Phys. 137 2012 134703
7. R. Peköz, K. Johnston, and D. Donadio J. Phys. Chem. C 116 2012 20409
8. A.M.H. Rasmussen, and B. Hammer J. Chem. Phys. 136 2012 174706
9. H. Yildirim, T. Greber, and A. Kara J. Phys. Chem. C 117 2013 20572
10. R. Zhang, A. Hensley, J.-S. McEwen, S. Wickert, E. Darlatt, K. Fischer, M. Schöppke, R. Denecke, R. Streber, M. Lorenz, C. Papp, and H.-P. Steinrück Phys. Chem. Chem. Phys. 15 2013 20662
11. E. McNellis, J. Meyer, and K. Reuter Phys. Rev. B 80 2009 205414
12. G. Mercurio, E.R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz, and K. Reuter Phys. Rev. Lett. 104 2010 036102
13. K. Tonigold, and A. Gro J. Comput. Chem. 33 2012 695
14. J. Carrasco, J. Klimes, and A. Michaelides J. Chem. Phys. 138 2013 024708
15. B. Santra, J. Klimes, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler J. Chem. Phys. 139 2013 154702
16. T. Mallat, E. Orglmeister, and A. Baiker Chem. Rev. 107 2007 4863
17. M.-A. Laliberté, S. Lavoie, B. Hammer, G. Mahieu, and P.H. McBreen J. Am. Chem. Soc. 130 2008 5386
18. V. Demers-Carpentier, and P.H. McBreen J. Phys. Chem. C 115 2011 6513
19. G. Szollosi, S. Cserényi, I. Bucsi, T. Bartók, F. Fülöp, and M. Bartók Appl. Catal. A 382 2010 263
20. K. Balázsik, K. Szori, G. Szollösi, and M. Bartók Catal. Commun. 12 2011 1410
21. J. Brunelle, V. Demers-Carpentier, R. Lafleur-Lambert, G. Mahieu, G. Goubert, S. Lavoie, and P.H. McBreen Top. Catal. 54 2011 1334
22. V. Demers-Carpentier, M.-A. Laliberté, Y. Pan, G. Mahieu, S. Lavoie, G. Goubert, B. Hammer, and P.H. McBreen J. Phys. Chem. C 115 2011 1355
23. V. Demers-Carpentier, G. Goubert, F. Masini, Y. Dong, A.M.H. Rasmussen, B. Hammer, and P.H. McBreen J. Phys. Chem. Lett. 3 2011 92
24. V. Demers-Carpentier, G. Goubert, F. Masini, R. Lafleur-Lambert, Y. Dong, S. Lavoie, G. Mahieu, J. Boukouvalas, H. Gao, A.M.H. Rasmussen, L. Ferrighi, Y. Pan, B. Hammer, and P.H. McBreen Science 334 2011 776
25. V. Demers-Carpentier, A.M.H. Rasmussen, G. Goubert, L. Ferrighi, Y. Dong, J.-C. Lemay, F. Masini, Y. Zeng, B. Hammer, and P.H. McBreen J. Am. Chem. Soc. 135 2013 9999
26. J.J. Mortensen, L.B. Hansen, and K.W. Jacobsen Phys. Rev. B 71 2005 035109
27. S.R. Bahn, and K.W. Jacobsen Comput. Sci. Eng. 4 2002 56
28. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
29. Y. Zhao, and D. Truhlar J. Chem. Phys. 125 2006 194101
30. J. Klimes, D. Bowler, and A. Michaelides J. Phys. Condens. Matter 22 2010 022201
31. J. Klimes, and A. Michaelides J. Chem. Phys. 137 2012 120901
32. L. Rao, G. Ke, X. Fu, and Y. Yan J. Chem. Theory Comput. 5 2009 86
33. Y. Zhao, and D. Truhlar Chem. Phys. Lett. 502 2011 1
34. G. Shamov, P. Budzelaar, and G. Schreckenbach J. Chem. Theory Comput. 6 2010 477
35. G. Madsen, L. Ferrighi, and B. Hammer J. Phys. Chem. Lett. 1 2010 515
36. L. Ferrighi, G. Madsen, and B. Hammer J. Chem. Phys. 135 2011 084704
37. J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G. Csonka, G. Scuseria, and J. Perdew Phys. Rev. Lett. 111 2013 106401
38. M. Dion, H. Rydberg, E. Schröder, D. Langreth, and B. Lundqvist Phys. Rev. Lett. 92 2004 246401
39. P. Jurecka, J. Sponer, J. Cerný, and P. Hobza Phys. Chem. Chem. Phys. 8 2006 1985
40. W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko Phys. Rev. B 86 2012 245405
41. G. Goubert, A.M.H. Rasmussen, Y. Dong, M.N. Groves, P.H. McBreen, and B. Hammer Surf. Sci. 2014 10.1016/j.susc.2014.03.021
42. H. Ihm, H. Ajo, J. Gottfried, P. Bera, and C. Campbell J. Phys. Chem. B 108 2004 14627
43. J. Gottfried, E. Vestergaard, P. Bera, and C. Campbell J. Phys. Chem. B 110 2006 17539
44. S. Lavoie, M.-A. Laliberté, I. Temprano, and P.H. McBreen J. Am. Chem. Soc. 128 2006 7588.