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Title: Energy landscape of ZnO clusters and low-density polymorphs

Abstract

In this paper, we report on an extensive study of ZnO materials with cagelike motifs in clusters and bulk phases through structural searches using the minima hopping method. A novel putative ground state was discovered for the (ZnO)32 cluster with a tubelike structure, closely related to the previously reported (ZnO)24 ground-state cage geometry. Furthermore, the effect of ionization on the geometries and energetic ordering of (ZnO)n clusters with n=3–10,12 was studied by directly sampling the energy landscape of the ionized system. Our results indicate that the transition from ring and planar structures to three-dimensional cages occurs at larger cluster sizes than in the neutral system. Inspired by the bottom-up design philosophy and the predominance of cagelike structures in medium-sized clusters, a search for crystalline ZnO was conducted aimed specifically at low-density polymorphs, resulting in the discovery of 57 novel metastable phases. The voids in these low-density materials closely resemble the hollow cage structures of small (ZnO)n/(ZnO)$$^+_n$$ clusters with n < 16. Analogous to clathrate materials, these voids could serve to accommodate guest atoms to tailor the materials properties for various applications.

Authors:
 [1];  [1];  [1];  [1];  [1];  [2]
+ Show Author Affiliations
  1. Inst. for Advanced Studies in Basic Sciences (IASBS), Zanjan (Iran). Dept. of Physics
  2. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC); Swiss National Science Foundation (SNF); National Science Foundation (NSF)
OSTI Identifier:
1544374
Alternate Identifier(s):
OSTI ID: 1374936
Grant/Contract Number:  
AC02-05CH11231; OCI-1053575; ACI-1445606
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 6; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Rasoulkhani, Robabe, Tahmasbi, Hossein, Ghasemi, S. Alireza, Faraji, Somayeh, Rostami, Samare, and Amsler, Maximilian. Energy landscape of ZnO clusters and low-density polymorphs. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.064108.
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Rasoulkhani, Robabe, Tahmasbi, Hossein, Ghasemi, S. Alireza, Faraji, Somayeh, Rostami, Samare, & Amsler, Maximilian. Energy landscape of ZnO clusters and low-density polymorphs. United States. https://doi.org/10.1103/PhysRevB.96.064108
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Rasoulkhani, Robabe, Tahmasbi, Hossein, Ghasemi, S. Alireza, Faraji, Somayeh, Rostami, Samare, and Amsler, Maximilian. Mon . "Energy landscape of ZnO clusters and low-density polymorphs". United States. https://doi.org/10.1103/PhysRevB.96.064108. https://www.osti.gov/servlets/purl/1544374.
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@article{osti_1544374,
title = {Energy landscape of ZnO clusters and low-density polymorphs},
author = {Rasoulkhani, Robabe and Tahmasbi, Hossein and Ghasemi, S. Alireza and Faraji, Somayeh and Rostami, Samare and Amsler, Maximilian},
abstractNote = {In this paper, we report on an extensive study of ZnO materials with cagelike motifs in clusters and bulk phases through structural searches using the minima hopping method. A novel putative ground state was discovered for the (ZnO)32 cluster with a tubelike structure, closely related to the previously reported (ZnO)24 ground-state cage geometry. Furthermore, the effect of ionization on the geometries and energetic ordering of (ZnO)n clusters with n=3–10,12 was studied by directly sampling the energy landscape of the ionized system. Our results indicate that the transition from ring and planar structures to three-dimensional cages occurs at larger cluster sizes than in the neutral system. Inspired by the bottom-up design philosophy and the predominance of cagelike structures in medium-sized clusters, a search for crystalline ZnO was conducted aimed specifically at low-density polymorphs, resulting in the discovery of 57 novel metastable phases. The voids in these low-density materials closely resemble the hollow cage structures of small (ZnO)n/(ZnO)$^+_n$ clusters with n < 16. Analogous to clathrate materials, these voids could serve to accommodate guest atoms to tailor the materials properties for various applications.},
doi = {10.1103/PhysRevB.96.064108},
journal = {Physical Review B},
number = 6,
volume = 96,
place = {United States},
year = {Mon Aug 14 00:00:00 EDT 2017},
month = {Mon Aug 14 00:00:00 EDT 2017}
}
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https://doi.org/10.1103/PhysRevB.96.064108
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