Rice theorists have developed a method that can accurately predict the shapes of crystals that do not have symmetry. The shape of a crystal is determined by its inherent chemistry, which ultimately determines its final form from the most basic of details. However, the lack of symmetry in some cryst
The team of Rice University researchers was able to successfully use their versatile equations to predict the shapes of two different crystals: the truncated rectangle formed by 2D tin selenide and the asymmetric needles formed by silver nitrite. These predictions were later confirmed through experimentation.
Yes, it seems like cheating, but in the same way a magician finds a select card in a deck by narrowing the possibilities, a little algebraic sleight-of-hand goes a long way to solve the problem of predicting a crystal’s shape. “The issue of shape is compelling, but researchers have been trying and failing for years to compute surface energies for asymmetrical crystals,” Yakobson said. “It turns out we were falling down a rabbit hole, but we knew that if nature can find a solution through a gazillion atomic movements, there should also be a way for us to determine it.”
The work could provide a valuable tool to researchers who grow crystals from the bottom up for catalytic, light-emitting, sensing, magnetic and plasmonic applications, especially when their shapes and active edges are of particular importance. In 2D materials, essentially all of the atoms are “outward-facing.” When their edges are equivalent by symmetry — in rectangles, for instance — completing a Wulff construction is simple after calculating the edge energies via density functional theory.
The first step toward a solution was to consciously give up on finding the unknowable absolute edge energies and deal instead with their well-defined computable combinations, Yakobson said. Geometrically, this was quite a riddle, and for asymmetric bulk materials was hopelessly complicated.
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Scientists are finally peering inside the sun's middle coronaSharmila is a Seattle-based science journalist. She found her love for astronomy in Carl Sagan's The Pale Blue Dot and has been hooked ever since. She holds an MA in Journalism from Northeastern University and has been a contributing writer for Astronomy Magazine since 2017. Follow her on Twitter at Sharmilakg.
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