Persistent homology in two-dimensional atomic networks

نویسندگان

چکیده

The topology of two-dimensional network materials is investigated by persistent homology analysis. constraint two dimensions allows for a direct comparison key metrics (persistence diagrams, cycles, and Betti numbers) with more traditional such as the ring-size distributions. Two different types networks are employed in which manipulated systematically. In first, comparatively rigid generated triangle-raft model, representative silica bilayers. second, flexible using bond-switching algorithm, graphene. Bands identified persistence diagrams reference to length scales associated distorted polygons. models largest ordering allow specific bands Bn (n = 1, 2, 3, …) be allocated configurations atoms separated n bonds. disordered also display albeit less pronounced. method thereby provides information on n-body correlations that not accessible from structure factors or radial distribution functions. An analysis cycles gives primitive ring statistics, provided level disorder too large. regularity rings unavailable ring-statistics utility demonstrated its application experimentally-obtained bilayers

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0040393