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
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
3. [3]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
4. [4]
  Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
5. [5]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
6. [6]
  Haiying Wang , Andrew C.-H. Sue . How to Visually Identify Homochiral Crystals. University Chemistry, 2024, 39(3): 78-85. doi: 10.3866/PKU.DXHX202309004
7. [7]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
8. [8]
  Xinyu ZENG , Guhua TANG , Jianming OUYANG . Inhibitory effect of Desmodium styracifolium polysaccharides with different content of carboxyl groups on the growth, aggregation and cell adhesion of calcium oxalate crystals. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1563-1576. doi: 10.11862/CJIC.20230374
9. [9]
  Jiarui Wu , Gengxin Wu , Yan Wang , Yingwei Yang . Crystal Engineering Based on Leaning Towerarenes. University Chemistry, 2024, 39(3): 58-62. doi: 10.3866/PKU.DXHX202304014
10. [10]
  Yinuo Wang , Siran Wang , Yilong Zhao , Dazhen Xu . Selective Synthesis of Diarylmethyl Anilines and Triarylmethanes via Multicomponent Reactions: Introduce a Comprehensive Experiment of Organic Chemistry. University Chemistry, 2024, 39(8): 324-330. doi: 10.3866/PKU.DXHX202401063
11. [11]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
12. [12]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
13. [13]
  Hongwei Ma , Fang Zhang , Hui Ai , Niu Zhang , Shaochun Peng , Hui Li . Integrated Crystallographic Teaching with X-ray,TEM and STM. University Chemistry, 2024, 39(3): 5-17. doi: 10.3866/PKU.DXHX202308107
14. [14]
  Dongju Zhang . Exploring the Descriptions and Connotations of Basic Concepts of Teaching Crystal Structures. University Chemistry, 2024, 39(3): 18-22. doi: 10.3866/PKU.DXHX202304003
15. [15]
  Weina Wang , Fengyi Liu , Wenliang Wang . “Extracting Commonality, Delving into Typicals, Deriving Individuality”: Constructing a Knowledge Graph of Crystal Structures. University Chemistry, 2024, 39(3): 36-42. doi: 10.3866/PKU.DXHX202308029
16. [16]
  Junqiao Zhuo , Xinchen Huang , Qi Wang . Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application. University Chemistry, 2024, 39(3): 70-77. doi: 10.3866/PKU.DXHX202311100
17. [17]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035
18. [18]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
19. [19]
  Yuqiao Zhou , Weidi Cao , Shunxi Dong , Lili Lin , Xiaohua Liu . Study on the Teaching Reformation of Practical X-ray Crystallography. University Chemistry, 2024, 39(3): 23-28. doi: 10.3866/PKU.DXHX202303003
20. [20]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114

Get Citation

PDF

XML

Metrics

PDF Downloads(953)
Abstract views(2620)
HTML views(39)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142