Next Article in Journal
Microwave-Assisted Synthesis of Boron-Modified TiO2 Nanocrystals
Next Article in Special Issue
Thermoplastic Polymer Nanocomposites Based on Inorganic Fullerene-like Nanoparticles and Inorganic Nanotubes
Previous Article in Journal
Supercritical Fluid Synthesis of LiCoPO4 Nanoparticles and Their Application to Lithium Ion Battery
Previous Article in Special Issue
IF-WS2/Nanostructured Carbon Hybrids Generation and Their Characterization
 
Search for Articles:
Title / Keyword
Author / Affiliation
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
Journals
Inorganics
Volume 2
Issue 2
10.3390/inorganics2020248
inorganics-logo
Submit to this Journal Review for this Journal Edit a Special Issue
► Article Menu

Article Menu

Printed Edition

A printed edition of this Special Issue is available at MDPI Books....
share announcement question_answer thumb_up
...
textsms
...
Article

From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks

by
Matthew R. Farrow
1,
John Buckeridge
1,
C. Richard A. Catlow
1,
Andrew J. Logsdail
1,
David O. Scanlon
1,2,
Alexey A. Sokol
1 and
Scott M. Woodley
1,*
1
Department of Chemistry, Kathleen Lonsdale Materials Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
2
Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK
*
Author to whom correspondence should be addressed.
Inorganics 2014, 2(2), 248-263; https://doi.org/10.3390/inorganics2020248
Received: 1 April 2014 / Revised: 4 May 2014 / Accepted: 5 May 2014 / Published: 28 May 2014
(This article belongs to the Special Issue Inorganic Fullerene-like Nanoparticles and Inorganic Nanotubes)
View Full-Text Download PDF
Browse Figures

Abstract

A bottom up approach is employed in the design of novel materials: first, gas-phase “double bubble” clusters are constructed from high symmetry, Th, 24 and 96 atom, single bubbles of ZnO and GaN. These are used to construct bulk frameworks. Upon geometry optimization—minimisation of energies and forces computed using density functional theory—the symmetry of the double bubble clusters is reduced to either C1 or C2, and the average bond lengths for the outer bubbles are 1.9 Å, whereas the average bonds for the inner bubble are larger for ZnO than for GaN; 2.0 Å and 1.9 Å, respectively. A careful analysis of the bond distributions reveals that the inter-bubble bonds are bi-modal, and that there is a greater distortion for ZnO. Similar bond distributions are found for the corresponding frameworks. The distortion of the ZnO double bubble is found to be related to the increased flexibility of the outer bubble when composed of ZnO rather than GaN, which is reflected in their bulk moduli. The energetics suggest that (ZnO)12@(GaN)48 is more stable both in gas phase and bulk frameworks than (ZnO)12@(ZnO)48 and (GaN)12@(GaN)48. Formation enthalpies are similar to those found for carbon fullerenes. View Full-Text
Keywords: double bubbles; zinc oxide; gallium nitride; density functional theory double bubbles; zinc oxide; gallium nitride; density functional theory
►▼ Show Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License
SciFeed

Share and Cite

MDPI and ACS Style

Farrow, M.R.; Buckeridge, J.; Catlow, C.R.A.; Logsdail, A.J.; Scanlon, D.O.; Sokol, A.A.; Woodley, S.M. From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks. Inorganics 2014, 2, 248-263. https://doi.org/10.3390/inorganics2020248

AMA Style

Farrow MR, Buckeridge J, Catlow CRA, Logsdail AJ, Scanlon DO, Sokol AA, Woodley SM. From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks. Inorganics. 2014; 2(2):248-263. https://doi.org/10.3390/inorganics2020248

Chicago/Turabian Style

Farrow, Matthew R., John Buckeridge, C. R.A. Catlow, Andrew J. Logsdail, David O. Scanlon, Alexey A. Sokol, and Scott M. Woodley. 2014. "From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks" Inorganics 2, no. 2: 248-263. https://doi.org/10.3390/inorganics2020248

Find Other Styles

Article Metrics

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop