Defining shapes of two-dimensional crystals with undefinable edge energies
| dc.citation.firstpage | 729 | |
| dc.citation.journalTitle | Nature Computational Science | |
| dc.citation.lastpage | 735 | |
| dc.citation.volumeNumber | 2 | |
| dc.contributor.author | Wang, Luqing | |
| dc.contributor.author | Shirodkar, Sharmila N. | |
| dc.contributor.author | Zhang, Zhuhua | |
| dc.contributor.author | Yakobson, Boris I. | |
| dc.date.accessioned | 2023-01-27T14:47:41Z | |
| dc.date.available | 2023-01-27T14:47:41Z | |
| dc.date.issued | 2022 | |
| dc.description.abstract | The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical importance: the shape and its facets control the catalytic, light-emitting, sensing, magnetic and plasmonic behaviors. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in two-dimensional (2D) materials of keen current interest. If the crystal surface/edge energy is known for different directions, its shape can be obtained by the geometric Wulff construction, a tenet of crystal physics; however, if symmetry is lacking, the crystal edge energy cannot be defined or calculated and thus its shape becomes elusive, presenting an insurmountable problem for theory. Here we show how one can proceed with auxiliary edge energies towards a constructive prediction, through well-planned computations, of a unique crystal shape. We demonstrate it for challenging materials such as SnSe, which is of C2v symmetry, and even AgNO2 of C1, which has no symmetry at all. | |
| dc.identifier.citation | Wang, Luqing, Shirodkar, Sharmila N., Zhang, Zhuhua, et al.. "Defining shapes of two-dimensional crystals with undefinable edge energies." <i>Nature Computational Science,</i> 2, (2022) Springer Nature: 729-735. https://doi.org/10.1038/s43588-022-00347-5. | |
| dc.identifier.digital | s43588-022-00347-5 | |
| dc.identifier.doi | https://doi.org/10.1038/s43588-022-00347-5 | |
| dc.identifier.uri | https://hdl.handle.net/1911/114301 | |
| dc.language.iso | eng | |
| dc.publisher | Springer Nature | |
| dc.rights | This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. | |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Defining shapes of two-dimensional crystals with undefinable edge energies | |
| dc.type | Journal article | |
| dc.type.dcmi | Text | |
| dc.type.publication | publisher version |
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