van der Waals interactions in low-dimensional nanostructures (2D, 1D, 0D) and layered solids
Invited
Abstract
This talk will discuss the influence of dimensionality, size, and electronic energy gap on the dispersion interaction. The ability of various physical and chemical computational schemes to deal with this physics will be considered.
Chemically oriented computational schemes generally begin by dividing each interacting system into "units" (most commonly atoms). The simplest approach then adds contributions between all pairs of units, but there are also beyond-pairwise dispersion interactions that can be very important. A general and intuitive perspective [1] will be presented, for understanding the non-pairwise interactions. The three basic mechanisms have been (unimaginatively!) termed "Type-A", "Type-B" and "Type-C" non-additivity.
Layered systems are an important sub-class, with interesting vdW physics still being uncovered [2]. A tractable vdW computational scheme will be briefly discussed for layered systems, via a "Layer-Response Theory" [3] that bridges between Lifshitz and more microscopic approaches.
Some very recent work on zero dimensions will be presented, following on from Ref [4].
[1] John F. Dobson. Int. J. Quantum Chem. 114, 1157 (2014) DOI: 10.1002/qua.24635
[2] John F. Dobson, Tim Gould and Giovanni Vignale, Physical Review X 4, 021040 (2014)
[3] John F. Dobson, Tim Gould, S. Lebegue. Phys. Rev. B 93, 165436 (2016)
[4] John F. Dobson, Andreas Savin, Janos G. Angyan, and Ru-fen Liu,
J. Chem. Phys. 145, 204107 (2016)
Chemically oriented computational schemes generally begin by dividing each interacting system into "units" (most commonly atoms). The simplest approach then adds contributions between all pairs of units, but there are also beyond-pairwise dispersion interactions that can be very important. A general and intuitive perspective [1] will be presented, for understanding the non-pairwise interactions. The three basic mechanisms have been (unimaginatively!) termed "Type-A", "Type-B" and "Type-C" non-additivity.
Layered systems are an important sub-class, with interesting vdW physics still being uncovered [2]. A tractable vdW computational scheme will be briefly discussed for layered systems, via a "Layer-Response Theory" [3] that bridges between Lifshitz and more microscopic approaches.
Some very recent work on zero dimensions will be presented, following on from Ref [4].
[1] John F. Dobson. Int. J. Quantum Chem. 114, 1157 (2014) DOI: 10.1002/qua.24635
[2] John F. Dobson, Tim Gould and Giovanni Vignale, Physical Review X 4, 021040 (2014)
[3] John F. Dobson, Tim Gould, S. Lebegue. Phys. Rev. B 93, 165436 (2016)
[4] John F. Dobson, Andreas Savin, Janos G. Angyan, and Ru-fen Liu,
J. Chem. Phys. 145, 204107 (2016)
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Presenters
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John Dobson
Queensland Micro and Nano Technology Centre, Griffith University, Griffith Univ
Authors
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John Dobson
Queensland Micro and Nano Technology Centre, Griffith University, Griffith Univ