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Updated: Mar 31, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of
Gerrit-Jan Linker1, Paul H M van Loosdrecht2, Piet Th van Duijnen1
1Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, The Netherlands. g.j.linker@rug.nl.
Abstract:
The insulating and conducting phases of (EDO-TTF)2PF6 were studied by all electron, periodic Hartree-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi surface are discussed in relation to the metal-insulator transition in this material. The nature of conduction is confirmed in both phases from their band structures and density of states. The hybrid DFT band gaps are in good agreement with experiment. Interactions are discussed on the basis of band dispersion in the inter-stack, intra-stack and inter-sheet directions. We discuss the phase transition in terms of the Peierls mechanism and our results fully support this view.
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