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

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

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 f...

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Bibliographic Details
Main Authors: Matthew R. Farrow, John Buckeridge, C. Richard A. Catlow, Andrew J. Logsdail, David O. Scanlon, Alexey A. Sokol, Scott M. Woodley
Format: Article
Language:English
Published: MDPI AG 2014-05-01
Series:Inorganics
Subjects:
double bubbles
zinc oxide
gallium nitride
density functional theory
Online Access:http://www.mdpi.com/2304-6740/2/2/248

Internet

http://www.mdpi.com/2304-6740/2/2/248

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