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LAN: A Materials Notation for Two-Dimensional Layered Assemblies

delete2020-06-23
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OA
AI
G
Georgios A. Tritsaris
Y
Yiqi Xie
A
Alexander M. Rush
S
Stephen Carr
M
Marios Mattheakis
E
Efthimios Kaxiras *
DOI:10.1021/acs.jcim.0c00630delete
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Abstract

Abstract

En 中文
Two-dimensional (2D) layered materials offer intriguing possibilities for novel physics and applications. Before any attempt at exploring the materials space in a systematic fashion, or combining insights from theory, computation, and experiment, a formal description of information about an assembly of arbitrary composition is required. Here, we introduce a domain-generic notation that is used to describe the space of 2D layered materials from monolayers to twisted assemblies of arbitrary composition, existent or not yet fabricated. The notation corresponds to a theoretical materials concept of stepwise assembly of layered structures using a sequence of rotation, vertical stacking, and other operations on individual 2D layers. Its scope is demonstrated with a number of example structures using common single-layer materials as building blocks. This work overall aims to contribute to the systematic codification, capture, and transfer of materials knowledge in the area of 2D layered materials.
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Journal

Journal of Chemical Information and Modeling cover
Journal of Chemical Information and Modeling
IF:
5.3
Papers:
9.1K
Citations:
4.0W

Organization

H
Harvard University
Scholars:
26.5W
Papers: 22.0W
Citations: 28.7W