Quantitative Chemistry and the Discrete Geometry of Conformal Atom-Thin Crystals

AAP Sanjuan and M Mehboudi and EO Harriss and H Terrones and S Barraza- Lopez, ACS NANO, 8, 1136-1146 (2014).

DOI: 10.1021/nn406532z

When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional and ideal crystal structure evolves into arbitrary shapes, providing a direct and dramatic link among geometry and material properties due to the larger structural flexibility when compared to bulk three-dimensional materials. We describe methods to understand the local geometrical information of two-dimensional conformal crystals quantitatively and directly from atomic positions, even in the presence of atomistic defects. We then discuss direct relations among the discrete geometry and chemically relevant quantities-mean bond lengths, hybridization angles, and sigma-pi hybridization. These concepts are illustrated for carbon-based materials and ionic crystals. The pyramidalization angle turns out to be linearly proportional to the mean curvature for relevant crystalline configurations. Discrete geometry provides direct quantitative information on the potential chemistry of conformal two-dimensional crystals.

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