Citation: ZHENG Zhao-Yang, ZHAO Ji-Jun. Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1809-1814. doi: 10.3866/PKU.WHXB201205242 shu

Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals

1.
School of Physics and Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China

Received Date: 26 March 2012
Available Online: 24 May 2012
Fund Project: 国家自然科学基金(11174045) (11174045)中央高校基本科研业务费(DUT12YQ05)资助项目 (DUT12YQ05)

The performance of density functional theory (DFT) with and without dispersion energy correction for describing van der Waals (vdW) systems is evaluated by calculating the crystal structure, lattice energy, and elastic properties of solid methane. The results obtained from DFT with different exchange-correlation functionals (including some hybrid functionals) and from DFT with dispersion energy correction (DFT-D) methods are compared with experimental values. Although the DFT-D methods typically perform better than the standard and hybrid DFT functionals, some of them overcorrect the vdW interaction in solid methane. Thus, one must be cautious when using DFT-D methods.
- First-principles,
- Molecular crystal,
- van der Waals interaction,
- Lattice energy,
- Solid methane
1. [1]
  
  (1) Dobson, J. F.; McLennan, K.; Rubio, A.;Wang, J.; uld, T.;Le, H. M.; Dinte, B. P. Aust. J. Chem. 2001, 54 (8), 513. doi: 10.1071/CH01052
2. [2]
  (2) Johnson, B.; Gill, P.; Pople, J. J. Chem. Phys. 1993, 98 (7),5612. doi: 10.1063/1.464906
3. [3]
  (3) Johnson, E. R.; DiLabio, G. A. Chem. Phys. Lett. 2006, 419 (4-6), 333. doi: 10.1016/j.cplett.2005.11.099
4. [4]
  (4) Zhang, Y.; Pan,W.; Yang,W. J. Chem. Phys. 1997, 107 (19),7921. doi: 10.1063/1.475105
5. [5]
  (5) Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 3 (1),289.
6. [6]
  (6) Gianturco, F. A.; Paesani, F.; Laranjeira, M. F.; Vassilenko, V.;Cunha, M. A. J. Chem. Phys. 1999, 110 (16), 7832. doi: 10.1063/1.478690
7. [7]
  (7) Wu, Q.; Yang,W. J. Chem. Phys. 2002, 116 (2), 515. doi: 10.1063/1.1424928
8. [8]
  (8) Grimme, S. J. Comput. Chem. 2004, 25 (12), 1463. doi: 10.1002/jcc.20078
9. [9]
  (9) Grimme, S. J. Comput. Chem. 2006, 27 (15), 1787. doi: 10.1002/jcc.20495
10. [10]
  (10) Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys.2010, 132 (15), 154104. doi: 10.1063/1.3382344
11. [11]
  (11) Ortmann, F.; Bechstedt, F.; Schmidt,W. G. Phys. Rev. B 2006,73 (20), 205101. doi: 10.1103/PhysRevB.73.205101
12. [12]
  (12) Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102 (7),073005. doi: 10.1103/PhysRevLett.102.073005
13. [13]
  (13) Grimme, S. Wires Comput. Mol. Sci. 2011, 1 (2), 211. doi: 10.1002/wcms.30
14. [14]
  (14) Tsuzuki, S.; Tanabe, K. J. Phys. Chem. 1991, 95 (6), 2272. doi: 10.1021/j100159a032
15. [15]
  (15) Tsuzuki, S.; Uchimaru, T.; Mikami, M.; Tanabe, K. J. Phys. Chem. A 1998, 102 (12), 2091. doi: 10.1021/jp973467d
16. [16]
  (16) Tsuzuki, S.; Uchimaru, T.; Tanabe, K. Chem. Phys. Lett. 1998,287 (1-2), 202. doi: 10.1016/S0009-2614(98)00159-6
17. [17]
  (17) Tsuzuki, S.; Uchimaru, T.; Tanabe, K. Chem. Phys. Lett. 1998,287 (3-4), 327. doi: 10.1016/S0009-2614(98)00193-6
18. [18]
  (18) Tsuzuki, S.; Uchimaru, T.; Tanabe, K.; Kuwajima, S. J. Phys. Chem. 1994, 98 (7), 1830.
19. [19]
  (19) Li, A. H. T.; Chao, S. D. J. Chem. Phys. 2006, 125 (9), 094312.doi: 10.1063/1.2345198
20. [20]
  (20) Hazen, R.; Mao, H.; Finger, L.; Bell, P. Appl. Phys, Lett. 1980,37 (3), 288. doi: 10.1063/1.91909
21. [21]
  (21) Bini, R.; Pratesi, G. Phys. Rev. B 1997, 55 (22), 14800. doi: 10.1103/PhysRevB.55.14800
22. [22]
  (22) Colwell, J.; Gill, E.; Morrison, J. J. Chem. Phys. 1964, 40 (7),2041. doi: 10.1063/1.1725446
23. [23]
  (23) Press,W. J. Chem. Phys. 1972, 56 (6), 2597. doi: 10.1063/1.1677586
24. [24]
  (24) Shimizu, H.; Nakashima, N.; Sasaki, S. Phys. Rev. B 1996, 53 (1), 111. doi: 10.1103/PhysRevB.53.111
25. [25]
  (25) Nakahata, I.; Matsui, N.; Akahama, Y.; Kawamura, H. Chem. Phys. Lett. 1999, 302 (3-4), 359. doi: 10.1016/S0009-2614(99)00092-5
26. [26]
  (26) Kimel, S.; Ron, A.; Hornig, D. J. Chem. Phys. 1964, 40 (11),3351. doi: 10.1063/1.1725006
27. [27]
  (27) Kunz, A. B. J. Phys. Condens. Mat. 1994, 6 (17), L233.
28. [28]
  (28) Spanu, L.; Donadio, D.; Hohl, D.; Galli, G. J. Chem. Phys.2009, 130 (16), 164520. doi: 10.1063/1.3120487
29. [29]
  (29) Yamamoto, T.; Kataoka, Y. Phys, Rev. Lett. 1968, 20 (1), 1. doi: 10.1103/PhysRevLett.20.1
30. [30]
  (30) Kunz, A. B. Phys. Rev. B 1974, 9 (12), 5330. doi: 10.1103/PhysRevB.9.5330
31. [31]
  (31) Piela. L.; Pietronero, L.; Resta, R. Phys. Rev. B 1973, 7 (12),5321. doi: 10.1103/PhysRevB.7.5321
32. [32]
  (32) Bucko, T. S.; Hafner, J. R.; Lebègue, S. B.; Ángyán, J. N. G.J. Phys. Chem. A 2010, 114 (43), 11814. doi: 10.1021/jp106469x
33. [33]
  (33) Shimojo, F.;Wu, Z.; Nakano, A.; Kalia, R. K.; Vashishta, P.J. Chem. Phys. 2010, 132 (9), 094106. doi: 10.1063/1.3336452
34. [34]
  (34) Slough,W.; Perger,W. F. Chem. Phys. Lett. 2010, 498 (1-3),97. doi: 10.1016/j.cplett.2010.08.049
35. [35]
  (35) Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert,M. I. J.; Refson, K.; Payne, M. C. Zeitschrift f ü r Kristallographie 2005, 220 (5-6), 567. doi: 10.1524/zkri.220.5.567.65075
36. [36]
  (36) Hamann, D. R.; Schlüter, M.; Chiang, C. Phys, Rev. Lett. 1979,43 (20), 1494. doi: 10.1103/PhysRevLett.43.1494
37. [37]
  (37) Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45 (7), 566.doi: 10.1103/PhysRevLett.45.566
38. [38]
  (38) Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23 (10), 5048. doi: 10.1103/PhysRevB.23.5048
39. [39]
  (39) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77 (18), 3865. doi: 10.1103/PhysRevLett.77.3865
40. [40]
  (40) Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999,59 (11), 7413. doi: 10.1103/PhysRevB.59.7413
41. [41]
  (41) Perdew, J. P.;Wang, Y. Phys. Rev. B 1992, 45, 13244.doi: 10.1103/PhysRevB.45.13244
42. [42]
  (42) Wu, Z.; Cohen, R. E. Phys. Rev. B 2006, 73 (23), 235116. doi: 10.1103/PhysRevB.73.235116
43. [43]
  (43) Seidl, A.; Görling, A.; Vogl, P.; Majewski, J. A.; Levy, M. Phys. Rev. B 1996, 53 (7), 3764. doi: 10.1103/PhysRevB.53.3764
44. [44]
  (44) Becke, A. D. J. Chem. Phys. 1993, 98 (7), 5648. doi: 10.1063/1.464913
45. [45]
  (45) Lee, C.; Yang,W.; Parr, R. G. Phys. Rev. B 1988, 37 (2), 785.doi: 10.1103/PhysRevB.37.785
46. [46]
  (46) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110 (13), 6158.doi: 10.1063/1.478522
47. [47]
  (47) Perger,W. F.; Pandey, R.; Blanco, M. A.; Zhao, J. Chem. Phys. Lett. 2004, 388 (1-3), 175. doi: 10.1016/j.cplett.2004.02.100
48. [48]
  (48) Birch, F. Phys. Rev. 1947, 71 (11), 809.
49. [49]
  (49) Tsuzuki, S.; Lüthi, H. P. J. Chem. Phys. 2001, 114 (9), 3949.doi: 10.1063/1.1344891
50. [50]
  (50) Gray, D. L.; Robiette, A. G. Mol. Phys. 1979, 37 (6), 1901. doi: 10.1080/00268977900101401
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