Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections

Journal of Physical Chemistry A

Volumn 114, Issue 43, 2010, Pages 11814-11824

  Bučko, Tomáš ^a,b   Hafner, Jürgen ^b   Lebègue, Sébastien ^c   Ángyán, János G ^c  

^a Physics and Informatics   (Slovakia)

^b UNIVERSITY OF VIENNA   (Austria)

^c Boulevard des Aiguillettes   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BONDED MATERIALS; BULK MODULUS; COHESIVE ENERGIES; COMPLEX-PERIODIC; DEGREES OF FREEDOM; DFT CALCULATION; DISPERSION CORRECTION; EXPERIMENTAL DATA; INTERNAL COORDINATES; LAYERED CRYSTALS; LONDON DISPERSION FORCES; PROTOTYPE SYSTEM; SIMULTANEOUS OPTIMIZATION; UNIT CELLS; VAN DER WAALS CORRECTION;

CRYSTAL ATOMIC STRUCTURE; DISPERSIONS; STRUCTURAL DESIGN; SULFUR COMPOUNDS; VAN DER WAALS FORCES;

STRUCTURAL OPTIMIZATION;

EID: 78049495810     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp106469x     Document Type: Article

References (85)

1. Hafner, J. J. Comp. Chem. 2008, 29, 2044-2078
2. Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Struct. Bonding (Berlin) 2004, 113, 171-232
3. Kaxiras, E. Atomic and Electronic Structure of Solids; Cambridge University Press: 2003.
4. Segall, M. D.; Lindan, P. L. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clarke, S. J.; Payne, M. C. J. Phys.: Condens. Matter 2002, 14, 2717-2744
5. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745-2779
6. Dobson, J. F.; McLennan, K.; Rubio, A.; Wang, J.; Gould, T.; Le, H. M.; Dinte, B. P. Austral. J. Chem. 2001, 54, 513-527
7. Johnson, E. R.; Mackie, I. D.; DiLabio, G. A. J. Phys. Org. Chem. 2009, 22, 1127-1135
8. Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. J. Chem. Phys. 2001, 115, 8748-8757
9. Grimme, S. J. Comp. Chem. 2004, 25, 1463-1473
10. Grimme, S. J. Comp. Chem. 2006, 27, 1787-1799
11. Grimme, S.; Antony, J.; Schwabe, T.; Mück-Lichtenfeld, C. Org. Biomol. Chem. 2007, 5, 741-758
12. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
13. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377
14. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627
15. Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. Cryst. Eng. Comm. 2008, 10, 405-410
16. Kerber, T.; Sierka, M.; Sauer, J. J. Comp. Chem. 2008, 29, 2088-2097
17. Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A. J. Comp. Chem. 2009, 30, 934-939
18. Ugliengo, P.; Zicovich-Wilson, C. M.; Tosoni, S.; Civalleri, B. J. Mat. Chem. 2009, 19, 2564-2572
19. Lu, D.; Li, Y.; Rocca, D.; Galli, G. Phys. Rev. Lett. 2009, 102, 206411
20. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
21. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115-13118
22. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
23. Kresse, G.; Furthmüller, J. Computat. Mater. Sci. 1996, 6, 15-50
24. Kresse, G; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
25. Ferenczy, G. G.; Csonka, G.; Náray-Szabó, G.; Ángyán, J. G. J. Comput. Chem. 1998, 19, 38-50
26. Ferenczy, G. G.; Ángyán, J. G. J. Comput. Chem. 2001, 22, 1679-1690
27. Bucko, T.; Hafner, J.; Ángyán, J. G. J. Chem. Phys. 2005, 122, 124508
28. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
29. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
30. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes in FORTRAN 77: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: 1992; Vol. 1, p 413.
31. Francis, G. P.; Payne, M. C. J. Phys.: Condens. Matter 1990, 2, 4395-4404
32. Batchelder, D.; Losee, D.; Simmons, R. Phys. Rev. 1967, 162, 767
33. Peterson, O.; Batchelder, D.; Simmons, R. Phys. Rev. 1966, 150, 703
34. Losee, D.; Simmons, R. Phys. Rev. 1968, 172, 944
35. Sears, D.; Klug, H. J. Chem. Phys. 1962, 37, 3002
36. Skalyo, J.; Endoh, Y.; Shirane, G. Phys. Rev. B 1974, 9, 1797
37. Lurie, N.; Shirane, G.; Skalyo, J. Phys. Rev. B 1974, 9, 2661
38. McConville, G. T. J. Chem. Phys. 1974, 60, 4093
39. Schwalbe, L. A.; Crawford, R. K.; Chen, H. H.; Aziz, R. A. J. Chem. Phys. 1977, 66, 4493
40. Ortmann, F.; Bechstedt, F.; Schmidt, W. G. Phys. Rev. B 2006, 73, 205101
41. Harl, J.; Kresse, G. Phys. Rev. B 2008, 77 045136
42. Schuch, A. F.; Mills, R. L. J. Chem. Phys. 1970, 52, 6000
43. Kuan, T. S.; Warshel, A.; Schnepp, O. J. Chem. Phys. 1970, 52, 3012
44. Cox, E. G. Rev. Mod. Phys. 1958, 30, 159
45. Meijer, E. J.; Sprik, M. J. Chem. Phys. 1996, 105, 8684
46. Chickos, J. S.; Acree, W. E. J. Phys. Chem. Ref. Data 2002, 31, 537
47. Barker, D. L.; Marsh, R. E. Acta Crystallogr. 1964, 17, 1581
48. Burkinshaw, P.; Mortimer, C. T. J. Chem. Soc.-Dalton Trans. 1984, 75
49. Zhao, Y. X.; Spain, I. L. Phys. Rev. B 1989, 40, 993
50. Weast, R. C. E. CRC Handbook of Chemistry and Physics, 65th ed.; CRC Press: Boca Raton, FL, 1984-1985; p D58.
51. Hanfland, M.; Beister, H.; Syassen, K. Phys. Rev. B 1989, 39, 12598
52. Rydberg, H.; Dion, M.; Jacobson, N.; Schröder, E.; Hyldgaard, P.; Simak, S. I.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2003, 91, 126402
53. Rydberg, H.; Lundqvist, B. I.; Langreth, D. C.; Dion, M. Phys. Rev. B 2000, 62, 6997
54. Pease, R. S. Acta Crystallogr. 1952, 5, 356
55. Solozhenko, V. L.; Will, G.; Elf, F. Sol. Stat. Com. 1995, 96, 1
56. Gunnarsson, O.; Lundqvist, B. I. Phys. Rev. B 1976, 13, 4274
57. Langreth, D. C.; Perdew, J. P. Sol. Stat. Comm. 1975, 17, 1425
58. Langreth, D. C.; Perdew, J. P. Phys. Rev. B 1977, 15, 2884
59. Marini, A.; Garcia-Gonzalez, P.; Rubio, A. Phys. Rev. Lett. 2006, 96, 136404
60. Dresselhaus, M. S.; Dresselhaus, G. Adv. Phys. 1981, 30, 139
61. Nixon, D. E.; Parry, G. S. J. Phys. C: Solid State Physics 1969, 2, 1732
62. Wada, N.; Clarke, R.; Solin, S. A. Sol. Stat. Comm. 1980, 35, 675
63. Ziambaras, E.; Kleis, J.; Schröder, E.; Hyldgaard, P. Phys. Rev. B 2007, 76, 155425
64. Lebègue, S.; Eriksson, O. Phys. Rev. B 2009, 79, 115409
65. Bronsema, K. D.; De Boer, J. L.; Jellinek, F. Z. Anorg. Allg. Chem. 1986, 541, 15
66. Bollinger, V. M.; Jacobsen, W. K.; Nørskov J. K. Phys. Rev. B 2003, 67, 085410
67. Aksoy, R.; Ma, Y.; Selvi, E.; Chyu, M. C.; Ertas, A.; White, A. J. Phys. Chem. Solids 2006, 67, 1914-1917
68. Raybaud, P.; Kresse, G.; Hafner, J.; Toulhoat, H. J. Phys.: Condens. Matter. 1997, 9, 11085
69. Marezio, M.; Dernier, P. D.; Menth, A.; G. W. Hull, J. J. Sol. Stat. Chem. 1972, 4, 425
70. Enjalbert, R.; Galy, J. Acta Cryst. C 1986, 42, 1467-1469
71. Kresse, G.; Surnev, S.; Ramsey, M.; Netzer, F. Surf. Sci. 2001, 492, 329
72. Ganduglia-Pirovano, M. V.; Sauer, J. Phys. Rev. B 2004, 70 045422
73. Brázdová, V.; Ganduglia-Pirovano, M. V.; Sauer, J. Phys. Rev. B 2004, 69, 165420
74. Goclon, J.; Grybos, R.; Witko, M.; Hafner, J. J. Phys.: Condens. Matter 2009, 21 095008
75. Reeswinkel, T.; Music, D.; Schneider, J. M. J. Phys.: Condens. Matter 2009, 21, 145404
76. Loa, I.; Grzechnik, A.; Schwarz, U.; Syassen, K.; Hanfland, M.; Kremer, R. K. J. Alloys Compd. 2001, 317-318, 103-108
77. Keller, R.; Holzapfel, W. B.; Schulz, H. Phys. Rev. B 1977, 16, 4404-4412
78. Kresse, G.; Furthmüller, J.; Hafner, J. Phys. Rev. B 1994, 50, 13181-13185
79. Nishiyama, Y.; Langan, P.; Chanzy, H. J. Am. Chem. Soc. 2002, 124, 9074
80. Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A.; Philipsen, P. H. T.; Lebègue, S.; Paier, J.; Vydrov, O. A.; Ángyán, J. G. Phys. Rev. B 2009, 79, 155107
81. Jeanvoine, Y.; Ángyán, J. G.; Kresse, G.; Hafner, J. J. Phys. Chem. B 1998, 102, 5573
82. Zones, S. I.; Van Nostrand, R. A. Zeolites 1988, 8, 166
83. Leardini, L.; Quartieri, S.; Vezzalini, G. Microporous Mesoporous Mater. 2010, 127, 219
84. Thonhauser, T.; Cooper, V. R.; Li, S.; Puzder, A.; Hyldgaard, P.; Langreth, D. C. Phys. Rev. B 2007, 76, 125112
85. Vydrov, O. A.; van Voorhis, T. Phys. Rev. Lett. 2009, 103 063004