Linear-scaling first-principles study of a quasicrystalline molecular material
File(s)
Accepted version
Author(s)
Robinson, M
Haynes, PD
Type
Journal Article
Abstract
Quasicrystals exhibit long-range order without translational periodicity by siting their constituent atoms on the nodes of a quasiperiodic tiling. Zhou and Harris [Z. Zhou, K. D. M. Harris, ChemPhysChem 7 (2006) 1649] have proposed engineering a 2D molecular quasicrystal where each node of a Penrose tiling is occupied by a discrete molecule, the 10,5-coronene. First-principles quantum-mechanical calculations have been performed on the stability and energetics of this molecule using the linear-scaling density-functional theory package ONETEP. The suitability of the 10,5-coronene as a molecular building block is confirmed and different design strategies are compared. (C) 2009 Elsevier B.V. All rights reserved.
Version
Accepted version
Date Issued
2009-07-07
Citation
CHEM PHYS LETT, 2009, 476 (1-3), pp.73-77
ISSN
0009-2614
Publisher
ELSEVIER SCIENCE BV
Start Page
73
End Page
77
Journal / Book Title
CHEM PHYS LETT
Volume
476
Issue
1-3
Copyright Statement
Copyright © 2009 Elsevier B.V. All rights reserved.This is the author's version of a work that was accepted for publication in Research Policy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters
, volume 476, issue 1-3(July 2009). doi:10.1016/j.cplett.2009.06.020
, volume 476, issue 1-3(July 2009). doi:10.1016/j.cplett.2009.06.020
Identifier
http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper31.html
Source Volume Number
476
Subjects
DENSITY-FUNCTIONAL CALCULATIONS
Publication Status
Published