Add time:09/03/2019         Source:sciencedirect.com

We performed ab initio calculations based on density functional theory (DFT) in order to explore the influence of van der Waals (vdW) interactions on the structural, energetic, elastic and vibrational properties of graphite and MoS2 (in the 2H, 1T and 3R polytypes). Different vdW functionals were tested and their performance were evaluated by the comparison with the available experimental data for graphite and 2H-MoS2. Several properties of the 1T- and 3R-MoS2 phases were also predicted.

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