Scalable properties of metal clusters: A comparative DFT study of ionic-core treatments

Chemical Physics Letters

Volumn 578, Issue , 2013, Pages 92-96

  Marchal, Remi ^a   Yudanov, Ilya V ^a,b   Matveev, Alexei V ^a   Rösch, Notker ^a,c  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

^c INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

BULK VALUE; COHESIVE ENERGIES; DFT STUDY; METAL CLUSTER; NANOALLOY PARTICLES; PALLADIUM MOIETIES; PROJECTOR-AUGMENTED WAVES; VERTICAL IONIZATION POTENTIALS;

GOLD; PALLADIUM;

GOLD COMPOUNDS;

EID: 84879937779     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.05.063     Document Type: Article

References (50)

1. P. Braunstein, L.A. Oro, and P.R. Raithby Metal Clusters in Chemistry 1999 Wiley Weinheim
2. U. Heiz, and U. Landman Nanocatalysis 2007 Springer Berlin, Heidelberg
3. I.V. Yudanov, A. Genest, S. Schauermann, H.-J. Freund, and N. Rösch Nano Lett. 12 2012 2134
4. S. Krüger, S. Vent, and N. Rösch Ber. Bunsenges. Phys. Chem. 101 1997 1640
5. O.D. Häberlen, S.-C. Chung, M. Stener, and N. Rösch J. Chem. Phys. 106 1997 5189
6. I.V. Yudanov, M. Metzner, A. Genest, and N. Rösch J. Phys. Chem. C 112 2008 20269
7. J. Kleis, J. Greeley, N. Romero, V. Morozov, H. Falsig, A. Larsen, and J. Lu Catal. Lett. 141 2011 1067
8. R. Koitz, T.M. Soini, A. Genest, S.B. Trickey, and N. Rösch J. Chem. Phys. 137 2012 034102
9. P. Nava, M. Sierka, and R. Ahlrichs Phys. Chem. Chem. Phys. 5 2003 3372
10. N. Rösch, L. Ackermann, and G. Pacchioni J. Am. Chem. Soc. 114 1992 3549
11. A. Genest, S. Krüger, A.B. Gordienko, and N. Rösch Z. Naturforsch. 59 2004 1585
12. R. Ferrando, J. Jellinek, and R.L. Johnston Chem. Rev. 108 2008 845
13. F. Gao, and D.W. Goodman Chem. Soc. Rev. 41 2012 8009
14. F. Weigend, and R. Ahlrichs Phil. Trans. R. Soc. A 368 2010 1245
15. M. Dolg, and X. Cao Chem. Rev. 112 2011 403
16. P.E. Blöchl Phys. Rev. B 50 1994 17953
17. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
18. M. Reiher, and A. Wolf Relativistic Quantum Chemistry-The Fundamental Theory of Molecular Science 2009 Wiley Weinheim
19. N. Rösch, A.V. Matveev, V.A. Nasluzov, K.M. Neyman, L.V. Moskaleva, and S. Krüger P. Schwerdtfeger, Relativistic Electronic Structure Theory - Applications 2004 Elsevier Amsterdam 656
20. J. Tsuji Palladium Reagents and Catalysts: New Perspectives for the 21st Century 2004 Wiley Weinheim
21. M. Stratakis, and H. Garcia Chem. Rev. 112 2012 4469
22. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
23. L.A. Lajohn, P.A. Christiansen, R.B. Ross, T. Atashroo, and W.C. Ermler J. Chem. Phys. 87 1987 2812
24. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
25. D. Andre, U. Häußermann, M. Dolg, H. Stoll, and H. Preuß Theor. Chim. Acta 77 1990 123
26. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
27. L.E. Roy, P.J. Hay, and R.L. Martin J. Chem. Theor. Comp. 4 2008 1029
28. R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L.A. Lajohn, and P.A. Christiansen J. Chem. Phys. 93 1990 6654
29. P. Schwerdtfeger, M. Dolg, W.H.E. Schwarz, G.A. Bowmaker, and P.D.W. Boyd J. Chem. Phys. 91 1989 1762
30. B.I. Dunlap, and N. Rösch Adv. Quantum Chem. 21 1990 317
31. T. Belling, T. Grauschopf, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer, C. Zenger, and N. Rösch H.-J. Bungartz, F. Durst, C. Zenger, High Performance Scientific and Engineering Computing 1999 Springer Berlin Heidelberg 441
32. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, A. Hu, A.V. Matveev, A.V. Shor, M.S.K. Fuchs-Rohr, K.M. Neyman, D.I. Ganyushin, T. Kerdcharoen, A. Woiterski, S. Majumber, N. Rösch, ParaGauss, version 3.1., Theoretische Universität München, 2006.
33. R.J. Buenker, P. Chandra, and B.A. Hess Chem. Phys. 84 1984 1
34. O.D. Häberlen, and N. Rösch Chem. Phys. Lett. 199 1992 491
35. S. Huzinaga, J. Chem. Phys. 66 (1977) 4245; extended by one s exponent (0.0135), two p exponents (0.0904 and 0.2143), and one d exponent (0.097).
36. O.D. Häberlen, S.-C. Chung, and N. Rösch Int. J. Quant. Chem. 52 1994 595
37. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
38. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
39. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
40. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
41. A. Maeland, and T.B. Flanagan Can J. Phys. 42 1964 2364
42. C.N. Rao, and K.K. Rao Can. J. Phys. 42 1964 1336
43. D.D. Wagman, W.H. Evans, V.B. Parker, R.H. Schumm, I. Halow, S.M. Bailey, and K.L. Churney J. Phys. Chem. Ref. Data 11 1982 1
44. D.R. Lide CRC Handbook of Chemistry and Physics 86th edition 2005 CRC Boca Raton, FL
45. X.W. Zhou, R.A. Johnson, and H.N.G. Wadley Phys. Rev. B 69 2004 144113
46. G. Wang, M.A. Van Hove, P.N. Ross, and M.I. Baskes J. Phys. Chem. B 109 2005 11683
47. D.M. Wood Phys. Rev. Lett. 46 1981 749
48. G. Pacchioni, S.-C. Chung, S. Krüger, and N. Rösch Chem. Phys. 184 1994 125
49. N. Rösch, and S.B. Trickey J. Chem. Phys. 106 1997 8940
50. C. Jackschath, I. Rabin, and W. Schulze Ber. Bunsenges. Phys. Chem. 96 1992 1200