van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2012
Major/Subject
Mcode
Degree programme
Language
en
Pages
5
Series
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
Layered systems, Total energy and cohesive energy calculations, Mechanical properties of nanoscale systems, Interatomic potentials and forces
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Citation
Björkman, Torbjörn & Gulans, Andris & Krasheninnikov, Arkady V. & Nieminen, Risto M.. 2012. van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations. Physical Review Letters. P. 5. 0031-9007 (printed). DOI: 10.1103/physrevlett.108.235502
