van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
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© 2012 American Physical Society (APS). This is the accepted version of the following article: Björkman, T. & Gulans, A. & Krasheninnikov, A. V. & Nieminen, Risto M. 2012. van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations. Physical Review Letters. Volume 108, Issue 23. 235502/1-5. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.108.235502, which has been published in final form at http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.235502.
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Date
2012
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Mcode
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Language
en
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235502/1-5
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Physical Review Letters, Volume 108, Issue 23
Abstract
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these materials is available, either from experiments or simulations. Here, using many-body perturbation and advanced density-functional theory techniques, we calculate the interlayer binding and exfoliation energies for a large number of layered compounds and show that, independent of the electronic structure of the material, the energies for most systems are around 20 meV/Å2. This universality explains the successful exfoliation of a wide class of layered materials to produce two-dimensional systems, and furthers our understanding the properties of layered compounds in general.Description
Keywords
van der Waals interactions, weakly bonded layered compounds
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Citation
Björkman, T. & Gulans, A. & Krasheninnikov, A. V. & Nieminen, Risto M. 2012. van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations. Physical Review Letters. Volume 108, Issue 23. 235502/1-5. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.108.235502.