Year: 2014
Type: preprint
Abstract: For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are in good agreement with experimental data. Although our fitting technique may weaken (not neglect) the vdW interactions and produce interlayer potentials with weakened vdW, the obtained interlayer potentials reproduce energetics of graphite near the equilibrium interlayer distance very well, as shown in Ref. \cite{Chen}. If having inputs which fully include vdW interactions and having better fitting functions, we believe that interlayer potentials can also fully include vdW interactions in graphite system.
Source: arXiv (Cornell University)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2343425950