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
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