气候变化领域集成服务门户(CCPortal): Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials

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DOI	10.1073/pnas.2024034118
	Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials
	Dshemuchadse J.; Damasceno P.F.; Phillips C.L.; Engel M.; Glotzer S.C.
发表日期	2021
ISSN	0027-8424
卷号	118 期号:21
英文摘要	The rigid constraints of chemistry—dictated by quantum mechanics and the discrete nature of the atom—limit the set of observable atomic crystal structures. What structures are possible in the absence of these constraints? Here, we systematically crystallize one-component systems of particles interacting with isotropic multiwell pair potentials. We investigate two tunable families of pairwise interaction potentials. Our simulations self-assemble a multitude of crystal structures ranging from basic lattices to complex networks. Sixteen of the structures have natural analogs spanning all coordination numbers found in inorganic chemistry. Fifteen more are hitherto unknown and occupy the space between covalent and metallic coordination environments. The discovered crystal structures constitute targets for self-assembly and expand our understanding of what a crystal structure can look like. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Crystal structures; Isotropic pair potentials; Self-assembly
语种	英语
scopus关键词	article; covalent bond; crystal structure; inorganic chemistry; simulation
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/238553
作者单位	Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109, United States; Applied Physics Program, University of Michigan, Ann Arbor, MI 48109, United States; Mathematics and Computer Science Division, Argonne National Laboratory, Lemont, IL 60439, United States; Institute for Multiscale Simulation, Interdisciplinary Center for Nanostructured Films, Friedrich-Alexander University Erlangen-Nürnberg, 91058 Erlangen, Germany, eBiointerfaces Institute, University of Michigan, Ann Arbor, MI 48109, United States
推荐引用方式 GB/T 7714	Dshemuchadse J.,Damasceno P.F.,Phillips C.L.,et al. Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials[J],2021,118(21).
APA	Dshemuchadse J.,Damasceno P.F.,Phillips C.L.,Engel M.,&Glotzer S.C..(2021).Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials.Proceedings of the National Academy of Sciences of the United States of America,118(21).
MLA	Dshemuchadse J.,et al."Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials".Proceedings of the National Academy of Sciences of the United States of America 118.21(2021).