A general forcefield for accurate phonon properties of metal-organic frameworks

Jessica K. Bristow, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh, Julian D. Gale

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)29316-29329
Number of pages14
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number42
DOIs
Publication statusPublished - 2016 Jan 1

Fingerprint

Lattice vibrations
Thermal expansion
Elastic moduli
Metals
bulk modulus
thermal expansion
metals
Free energy
Specific heat
Density functional theory
Materials properties
Thermodynamic properties
Mechanical properties
set theory
thermodynamic properties
free energy
specific heat
mechanical properties
density functional theory
harmonics

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Bristow, Jessica K. ; Skelton, Jonathan M. ; Svane, Katrine L. ; Walsh, Aron ; Gale, Julian D. / A general forcefield for accurate phonon properties of metal-organic frameworks. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 42. pp. 29316-29329.
@article{d8716b98d25c4fc69557c8aafc3a07c5,
title = "A general forcefield for accurate phonon properties of metal-organic frameworks",
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 Gr{\"u}neisen 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.",
author = "Bristow, {Jessica K.} and Skelton, {Jonathan M.} and Svane, {Katrine L.} and Aron Walsh and Gale, {Julian D.}",
year = "2016",
month = "1",
day = "1",
doi = "10.1039/c6cp05106e",
language = "English",
volume = "18",
pages = "29316--29329",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "42",

}

A general forcefield for accurate phonon properties of metal-organic frameworks. / Bristow, Jessica K.; Skelton, Jonathan M.; Svane, Katrine L.; Walsh, Aron; Gale, Julian D.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 42, 01.01.2016, p. 29316-29329.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A general forcefield for accurate phonon properties of metal-organic frameworks

AU - Bristow, Jessica K.

AU - Skelton, Jonathan M.

AU - Svane, Katrine L.

AU - Walsh, Aron

AU - Gale, Julian D.

PY - 2016/1/1

Y1 - 2016/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84994050080&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84994050080&partnerID=8YFLogxK

U2 - 10.1039/c6cp05106e

DO - 10.1039/c6cp05106e

M3 - Article

AN - SCOPUS:84994050080

VL - 18

SP - 29316

EP - 29329

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 42

ER -