Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials
 
 
 
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Contact

 

+44 (0)20 7594 5158p.haynes Website CV

 
 
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Assistant

 

Miss Catherine Graham +44 (0)20 7594 3330

 
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Location

 

201BRoyal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Robinson:2009:10.1016/j.cplett.2009.06.020,
author = {Robinson, M and Haynes, PD},
doi = {10.1016/j.cplett.2009.06.020},
journal = {CHEM PHYS LETT},
pages = {73--77},
title = {Linear-scaling first-principles study of a quasicrystalline molecular material},
url = {http://dx.doi.org/10.1016/j.cplett.2009.06.020},
volume = {476},
year = {2009}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - 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.
AU - Robinson,M
AU - Haynes,PD
DO - 10.1016/j.cplett.2009.06.020
EP - 77
PY - 2009///
SN - 0009-2614
SP - 73
TI - Linear-scaling first-principles study of a quasicrystalline molecular material
T2 - CHEM PHYS LETT
UR - http://dx.doi.org/10.1016/j.cplett.2009.06.020
UR - http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper31.html
UR - http://hdl.handle.net/10044/1/5817
VL - 476
ER -