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
-
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.
-
-
-
[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) Johnson, B.; Gill, P.; Pople, J. J. Chem. Phys. 1993, 98 (7),5612. doi: 10.1063/1.464906
-
[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) Zhang, Y.; Pan,W.; Yang,W. J. Chem. Phys. 1997, 107 (19),7921. doi: 10.1063/1.475105
-
[5]
(5) Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 3 (1),289.
-
[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) Wu, Q.; Yang,W. J. Chem. Phys. 2002, 116 (2), 515. doi: 10.1063/1.1424928
-
[8]
(8) Grimme, S. J. Comput. Chem. 2004, 25 (12), 1463. doi: 10.1002/jcc.20078
-
[9]
(9) Grimme, S. J. Comput. Chem. 2006, 27 (15), 1787. doi: 10.1002/jcc.20495
-
[10]
(10) Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys.2010, 132 (15), 154104. doi: 10.1063/1.3382344
-
[11]
(11) Ortmann, F.; Bechstedt, F.; Schmidt,W. G. Phys. Rev. B 2006,73 (20), 205101. doi: 10.1103/PhysRevB.73.205101
-
[12]
(12) Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102 (7),073005. doi: 10.1103/PhysRevLett.102.073005
-
[13]
(13) Grimme, S. Wires Comput. Mol. Sci. 2011, 1 (2), 211. doi: 10.1002/wcms.30
-
[14]
(14) Tsuzuki, S.; Tanabe, K. J. Phys. Chem. 1991, 95 (6), 2272. doi: 10.1021/j100159a032
-
[15]
(15) Tsuzuki, S.; Uchimaru, T.; Mikami, M.; Tanabe, K. J. Phys. Chem. A 1998, 102 (12), 2091. doi: 10.1021/jp973467d
-
[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) Tsuzuki, S.; Uchimaru, T.; Tanabe, K. Chem. Phys. Lett. 1998,287 (3-4), 327. doi: 10.1016/S0009-2614(98)00193-6
-
[18]
(18) Tsuzuki, S.; Uchimaru, T.; Tanabe, K.; Kuwajima, S. J. Phys. Chem. 1994, 98 (7), 1830.
-
[19]
(19) Li, A. H. T.; Chao, S. D. J. Chem. Phys. 2006, 125 (9), 094312.doi: 10.1063/1.2345198
-
[20]
(20) Hazen, R.; Mao, H.; Finger, L.; Bell, P. Appl. Phys, Lett. 1980,37 (3), 288. doi: 10.1063/1.91909
-
[21]
(21) Bini, R.; Pratesi, G. Phys. Rev. B 1997, 55 (22), 14800. doi: 10.1103/PhysRevB.55.14800
-
[22]
(22) Colwell, J.; Gill, E.; Morrison, J. J. Chem. Phys. 1964, 40 (7),2041. doi: 10.1063/1.1725446
-
[23]
(23) Press,W. J. Chem. Phys. 1972, 56 (6), 2597. doi: 10.1063/1.1677586
-
[24]
(24) Shimizu, H.; Nakashima, N.; Sasaki, S. Phys. Rev. B 1996, 53 (1), 111. doi: 10.1103/PhysRevB.53.111
-
[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) Kimel, S.; Ron, A.; Hornig, D. J. Chem. Phys. 1964, 40 (11),3351. doi: 10.1063/1.1725006
-
[27]
(27) Kunz, A. B. J. Phys. Condens. Mat. 1994, 6 (17), L233.
-
[28]
(28) Spanu, L.; Donadio, D.; Hohl, D.; Galli, G. J. Chem. Phys.2009, 130 (16), 164520. doi: 10.1063/1.3120487
-
[29]
(29) Yamamoto, T.; Kataoka, Y. Phys, Rev. Lett. 1968, 20 (1), 1. doi: 10.1103/PhysRevLett.20.1
-
[30]
(30) Kunz, A. B. Phys. Rev. B 1974, 9 (12), 5330. doi: 10.1103/PhysRevB.9.5330
-
[31]
(31) Piela. L.; Pietronero, L.; Resta, R. Phys. Rev. B 1973, 7 (12),5321. doi: 10.1103/PhysRevB.7.5321
-
[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) 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) Slough,W.; Perger,W. F. Chem. Phys. Lett. 2010, 498 (1-3),97. doi: 10.1016/j.cplett.2010.08.049
-
[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) Hamann, D. R.; Schlüter, M.; Chiang, C. Phys, Rev. Lett. 1979,43 (20), 1494. doi: 10.1103/PhysRevLett.43.1494
-
[37]
(37) Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45 (7), 566.doi: 10.1103/PhysRevLett.45.566
-
[38]
(38) Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23 (10), 5048. doi: 10.1103/PhysRevB.23.5048
-
[39]
(39) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77 (18), 3865. doi: 10.1103/PhysRevLett.77.3865
-
[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) Perdew, J. P.;Wang, Y. Phys. Rev. B 1992, 45, 13244.doi: 10.1103/PhysRevB.45.13244
-
[42]
(42) Wu, Z.; Cohen, R. E. Phys. Rev. B 2006, 73 (23), 235116. doi: 10.1103/PhysRevB.73.235116
-
[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) Becke, A. D. J. Chem. Phys. 1993, 98 (7), 5648. doi: 10.1063/1.464913
-
[45]
(45) Lee, C.; Yang,W.; Parr, R. G. Phys. Rev. B 1988, 37 (2), 785.doi: 10.1103/PhysRevB.37.785
-
[46]
(46) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110 (13), 6158.doi: 10.1063/1.478522
-
[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) Birch, F. Phys. Rev. 1947, 71 (11), 809.
-
[49]
(49) Tsuzuki, S.; Lüthi, H. P. J. Chem. Phys. 2001, 114 (9), 3949.doi: 10.1063/1.1344891
-
[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]
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]
Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
-
[4]
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
-
[5]
Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
-
[6]
Jiaxun Wu , Mingde Li , Li Dang . The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes. University Chemistry, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098
-
[7]
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
-
[8]
Haiying Wang , Andrew C.-H. Sue . How to Visually Identify Homochiral Crystals. University Chemistry, 2024, 39(3): 78-85. doi: 10.3866/PKU.DXHX202309004
-
[9]
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
-
[10]
Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
-
[11]
Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
-
[12]
Huiying Xu , Minghui Liang , Zhi Zhou , Hui Gao , Wei Yi . Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions. University Chemistry, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011
-
[13]
Changqing MIAO , Fengjiao CHEN , Wenyu LI , Shujie WEI , Yuqing YAO , Keyi WANG , Ni WANG , Xiaoyan XIN , Ming FANG . Crystal structures, DNA action, and antibacterial activities of three tetranuclear lanthanide-based complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2455-2465. doi: 10.11862/CJIC.20240192
-
[14]
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
-
[15]
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
-
[16]
Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Fei Liu . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 100036-. doi: 10.3866/PKU.WHXB202408004
-
[17]
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
-
[18]
Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two LnⅢ3 complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
-
[19]
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
-
[20]
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
-
[1]
Metrics
- PDF Downloads(953)
- Abstract views(2683)
- HTML views(53)