Density functional theory of transition metal phthalocyanines, II: Electronic structure of MnPc and FePc - Symmetry and symmetry breaking

Applied Physics A: Materials Science and Processing

Volumn 95, Issue 1, 2009, Pages 165-172

  Marom, Noa ^a   Kronik, Leeor ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; STRUCTURAL METALS; SULFUR COMPOUNDS; TRANSITION METALS;

BASIS SETS; DENSITY FUNCTIONAL; DENSITY-FUNCTIONAL THEORIES; DFT CALCULATIONS; ELECTRONIC CONFIGURATIONS; GENERALIZED GRADIENT APPROXIMATIONS; HYBRID EXCHANGES; INTERMEDIATE SPINS; METAL PHTHALOCYANINES; SIMULATED SPECTRUM; SYMMETRY-BREAKING;

DENSITY FUNCTIONAL THEORY;

EID: 60749124877     PISSN: 09478396     EISSN: 14320630     Source Type: Journal    
DOI: 10.1007/s00339-008-5005-1     Document Type: Article

References (54)

1. J.P. Perdew K. Burke M. Ernzerhof 1996 Phys. Rev. Lett. 77 3865 [Erratum: Phys. Rev. Lett. 78, 1396 (1997)]
2. P.J. Stephens F.J. Devlin C.F. Chabalowski M.J. Frisch 1994 J. Phys. Chem. 98 11623
3. J.P. Perdew M. Ernzerhof K. Burke 1996 J. Chem. Phys. 105 9982
4. C. Adamo V. Barone 1999 J. Chem. Phys. 110 6158
5. M. Ernzerhof G.E. Scuseria 1999 J. Chem. Phys. 110 5029
6. Y. Zhao D.G. Truhlar 2008 Acc. Chem. Res. 41 157
7. N. Marom L. Kronik 2008 Appl. Phys. A 10.1007/s00339-008-5007-z
8. S. Kümmel L. Kronik 2008 Rev. Mod. Phys. 80 3
9. J.P. Perdew A. Zunger 1981 Phys. Rev. B 23 5048
10. N. Dori M. Menon L. Kilian M. Sokolowski L. Kronik E. Umbach 2006 Phys. Rev. B 73 195208
11. N. Marom O. Hod G.E. Scuseria L. Kronik 2008 J. Chem. Phys. 128 164107
12. H. Miyoshi H. Ohya-Nishiguchi Y. Deguchi 1973 Bull. Chem. Soc. Jpn. 46 2724
13. H. Miyoshi 1974 Bull. Chem. Soc. Jpn. 47 561
14. J.F. Kirner W. Dow R. Scheidt 1976 Inorg. Chem. 15 1685
15. A. Hudson H.J. Whitfield 1967 Inorg. Chem. 6 1120
16. T.H. Moss A.B. Robinson 1968 Inorg. Chem. 7 1692
17. C.G. Barraclough R.L. Martin S. Mitra R.C. Sherwood 1970 J. Chem. Phys. 53 1643
18. B.W. Dale R.J.P. Williams C.E. Johnson T.L. Thorp 1968 J. Chem. Phys. 49 3441
19. B.W. Dale R.J.P. Williams P.R. Edwards C.E. Johnson 1968 J. Chem. Phys. 49 3445
20. B.W. Dale 1974 Mol. Phys. 28 503
21. K. Awaga Y. Maruyama 1991 Phys. Rev. B 44 2589
22. M. Evangelisti J. Bartolome L.J. de Jongh G. Filoti 2002 Phys. Rev. B 66 144410
23. G. Filoti M.D. Kuz'min J. Bartolome 2006 Phys. Rev. B 74 134420
24. S. Heutz C. Mitra W. Wu A.J. Fisher A. Kerridge M. Stoneham T.H. Harker J. Gardener H.-H. Tseng T.S. Jones C. Renner G. Aeppli 2007 Adv. Mater. 19 3618
25. A. Calzolari A. Ferretti M. Buongiorno Nardelli 2007 Nanotechnologies 18 424013
26. M.S. Liao J.D. Watts M.J. Huang 2005 Inorg. Chem. 44 1941
27. B. Bialek I.G. Kim J.I. Lee 2003 Surf. Sci. 526 367
28. M.S. Liao T. Kar S.M. Gorun S. Scheiner 2004 Inorg. Chem. 43 7151
29. M.S. Liao J.D. Watts M.J. Huang 2005 J. Phys. Chem. A 109 7988
30. W. Wu A. Kerridge A.H. Harker A.J. Fisher 2008 Phys. Rev. B 77 184403
31. Z. Liu X. Zhang Y. Zhang J. Jiang 2007 Spectrochim. Acta A 67 1232 Note that, as pointed out in Ref. [32], FePc has been treated in this article as an s=0 system rather than an s=1 system
32. M. Sumimoto Y. Kawashima K. Hori H. Fujimoto 2008 Spectrochim. Acta A 71 286
33. J. Åhlund K. Nilson J. Schiessling L. Kjeldgaard S. Berner N. Mårtensson C. Puglia B. Brena M. Nyberg Y. Luo 2006 J. Chem. Phys. 125 034709
34. E.R. Davidson W.T. Borden 1983 J. Phys. Chem. 87 4783
35. C.D. Sherrill M.S. Lee M. Head-Gordon 1999 Chem. Phys. Lett. 302 425
36. R.D. Cohen C.D. Sherrill 2001 J. Chem. Phys. 114 8257
37. B.D. Dunietz M. Head-Gordon 2003 J. Phys. Chem. A 107 9160
38. N.J. Russ T.D. Crawford G.S. Tschumper 2004 J. Chem. Phys. 120 7298
39. I. Bersuker, The Jahn-Teller Effect (Cambridge University Press, Cambridge, 2006)
40. P.O. Löwdin, in Rev. Mod. Phys., vol. 35, ed. by P. Lykos, G.W. Pratt (1963), p. 496
41. A.D. McLean B.H. Lengsfield J. Pacansky Y. Ellinger 1985 J. Chem. Phys. 83 3567
42. A. Görling 1993 Phys. Rev. A 47 2783
43. J.P. Perdew A. Savin K. Burke 1995 Phys. Rev. A 51 4531
44. M.J. Frisch et al., Gaussian, Inc., Wallingford, CT (2003), using either Revision C. 01wis2 (2004) or Revision E. 01+MNG (2007)
45. N.B. Balabanov K.A. Peterson 2005 J. Chem. Phys. 123 064107
46. T.H. Dunning Jr. 1989 J. Chem. Phys. 90 1007
47. F. Jensen 2001 J. Chem. Phys. 115 9113
48. F. Jensen 2002 J. Chem. Phys. 116 7372
49. M.A. Iron A.C.B. Lucassen H. Cohen M.E. van der Boom J.M.L. Martin 2004 J. Am. Chem. Soc. 126 11699
50. B.E. Williamson T.C. VanCott M.E. Boyle G.C. Misener M.J. Stillman P.N. Schatz 1992 J. Am. Chem. Soc. 114 2412
51. S. Nagamatsu, S. Kera, K.K. Okudaira, T. Fujikawa, N. Ueno, in The 4th Conference on Electronic Structure and Processes at Molecular-Based Interfaces, Princeton University, Princeton, NJ, USA, June 2008
52. P. Coppens L. Li N.J. Zhu 1983 J. Am. Chem. Soc. 105 6173
53. J. Janczak R. Kubiak 2003 Inorg. Chim. Act. 342 64
54. N. Papageorgiou E. Salomon T. Angot J.M. Layet L. Giovanelli G. Le Lay 1004 Prog. Surf. Sci. 77 139