A general forcefield for accurate phonon properties of metal-organic frameworks
File(s)pccp_vmof_16.pdf (5.14 MB)
Published version
Author(s)
Bristow, JK
Skelton, JM
Svane, KL
Walsh, A
Gale, JD
Type
Journal Article
Abstract
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal–organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculations of properties such as Grüneisen parameters, bulk moduli and thermal expansion supports the accuracy of the derived forcefield model. Material properties are also reported in a full analysis of the lattice dynamics of an initial subset of structures including: MOF-5, IRMOF-10, UiO-66, UiO-67, NOTT-300, MIL-125, MOF-74 and MOF-650.
Date Issued
2016-09-30
Date Acceptance
2016-09-30
Citation
Physical Chemistry Chemical Physics, 2016, 18, pp.29316-29329
ISSN
1463-9084
Publisher
Royal Society of Chemistry
Start Page
29316
End Page
29329
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
18
Copyright Statement
© 2016 The Authors. This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/).
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000387024300034&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
CORRELATED MOLECULAR CALCULATIONS
GAUSSIAN-BASIS SETS
THERMAL-CONDUCTIVITY
DYNAMICS SIMULATIONS
FIELD
PROGRAM
MECHANICS
MINIMIZATION
CHARMM
ENERGY
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published