A new series of DFT calculations for Moiré Pattern on Graphite
(2011) NanoteC11 — Location: Institut des Matériaux Jean Rouxel, France (31.August.2011)
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- Authors
- et. al.
- Abstract
- Moiré Patterns on graphite refers to anomalously large superperiodicities with large atomic corrugations and it has been observed in STM images. There are different reasons for these patterns to be formed in Graphite, and one of them is because they arise from cleavage next to (0002) twist boundaries in graphite. DFT calculations for this phenomenon have already been done, but the computational resources needed for such calculations limited the possibilities. It was shown that Moire Pattern are visible only for angles between 0 and 15 degrees (45 to 60). Their structures are not very stable and would be stabilized with structure with a rotated angle of around 30 degrees. New developments in the AIMPRO code allow new perspectives. Two layers of graphite were used with one layer rotated with respect to the other using different rotational angles, varying from 0 degree (AB stacking) to 60 degrees (AA stacking). The energy profile and the interlayer spacing c of each rotation were examined. The unit cells were then extended to four, eight and twelve layers generating more than a few thousand atoms. Increasing the number of layers gives a better idea of turbostratic graphite and these calculations could be a first theoretical interpretation of Franklin's experiment on the interlayer spacing in graphitic carbon.
- Affiliations
University of Sussex Department of Chemistry
Citations
Adjizian, J. J., & et al. (2011). A new series of DFT calculations for Moiré Pattern on Graphite. NanoteC11, Institut des Matériaux Jean Rouxel, France. https://hdl.handle.net/2078.5/52618