Energy landscape of ZnO clusters and low-density polymorphs

Robabe Rasoulkhani, Hossein Tahmasbi, S. Alireza Ghasemi, Somayeh Faraji, Samare Rostami, and Maximilian Amsler
Phys. Rev. B 96, 064108 – Published 14 August 2017
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Abstract

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=310,12 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.

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  • Received 16 February 2017
  • Revised 3 July 2017

DOI:https://doi.org/10.1103/PhysRevB.96.064108

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Robabe Rasoulkhani1, Hossein Tahmasbi1, S. Alireza Ghasemi1, Somayeh Faraji1, Samare Rostami1, and Maximilian Amsler2,*

  • 1Department of Physics, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran
  • 2Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA

  • *amsler.max@gmail.com

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Issue

Vol. 96, Iss. 6 — 1 August 2017

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