TY - JOUR

T1 - Ab initio playing of pentagonal puzzles

AU - Liu, Lei

AU - Kankam, Immanuella

AU - Zhuang, Houlong L.

N1 - Funding Information:
We thank the Fulton Undergraduate Research Initiative (FURI) and the start-up funds from Arizona State University. This research used computational resources of the Texas Advanced Computing Center under Contracts No.TG-DMR170070.
Publisher Copyright:
©2018 IOP Publishing Ltd.

PY - 2019/3

Y1 - 2019/3

N2 - Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one would expect that they stand still at the vertices of the pentagons. But what if these balls symbolize atoms? The electrons and nuclei of the atoms will start to interact following the laws of quantum mechanics. As a result, the atoms will relocate leading to a system of energy minimum. While performing an experiment of manipulating individual atoms and observing the resulting configurations may be challenging, we apply ab initio density functional theory (DFT) calculations to carry out a virtual experiment, where we assign carbon atoms at the vertices of 14 types of convex pentagons and then optimize the positions of these atoms. We obtain a variety of unexpected structures; almost all of them except types 2 and 4 structures-these two structures are equivalent-differ from the initial pentagonal geometries. We compute the band structure of each resulting geometry representing the crystal structure of a two-dimensional (2D) material. We find diverse electrical properties among these 2D materials: Metallic, semiconducting, and semimetallic with a Dirac cone. Our work shows that encoding quantum mechanics into the geometries of irregular, convex pentagons and with the help of DFT calculations open up a novel route for accelerating discovery of new 2D materials.

AB - Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one would expect that they stand still at the vertices of the pentagons. But what if these balls symbolize atoms? The electrons and nuclei of the atoms will start to interact following the laws of quantum mechanics. As a result, the atoms will relocate leading to a system of energy minimum. While performing an experiment of manipulating individual atoms and observing the resulting configurations may be challenging, we apply ab initio density functional theory (DFT) calculations to carry out a virtual experiment, where we assign carbon atoms at the vertices of 14 types of convex pentagons and then optimize the positions of these atoms. We obtain a variety of unexpected structures; almost all of them except types 2 and 4 structures-these two structures are equivalent-differ from the initial pentagonal geometries. We compute the band structure of each resulting geometry representing the crystal structure of a two-dimensional (2D) material. We find diverse electrical properties among these 2D materials: Metallic, semiconducting, and semimetallic with a Dirac cone. Our work shows that encoding quantum mechanics into the geometries of irregular, convex pentagons and with the help of DFT calculations open up a novel route for accelerating discovery of new 2D materials.

KW - Density functional theory

KW - Electronic structure

KW - Pentagonal geometries

KW - Two-dimensional materials

UR - http://www.scopus.com/inward/record.url?scp=85065149735&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85065149735&partnerID=8YFLogxK

U2 - 10.1088/2516-1075/aae303

DO - 10.1088/2516-1075/aae303

M3 - Article

AN - SCOPUS:85065149735

SN - 2516-1075

VL - 1

JO - Electronic Structure

JF - Electronic Structure

IS - 1

M1 - 015004

ER -