Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Danny E. P. Vanpoucke; Jan W. Jaeken; Stijn De Baerdemacker; Kurt Lejaeghere; Veronique Van Speybroeck

doi:10.3762/bjnano.5.184

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Danny E. P. Vanpoucke^*, Jan W. Jaeken, Stijn De Baerdemacker, Kurt Lejaeghere, Veronique Van Speybroeck

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Original language	English
Pages (from-to)	1738-1748
Number of pages	11
Journal	Beilstein Journal of Nanotechnology
Volume	5
DOIs	https://doi.org/10.3762/bjnano.5.184
Publication status	Published - 9 Oct 2014

Keywords

band structure
density functional theory (DFT)
low-dimensional electronics
metal-organic frameworks (MOFs)
MIL-47
GENERALIZED GRADIENT APPROXIMATION
EXTENDING HIRSHFELD-I
STRUCTURAL TRANSITIONS
MOLECULAR-DYNAMICS
NEUTRON-SCATTERING
QUANTUM CHAINS
XYLENE ISOMERS
ADSORPTION
WAVE
CO2

Access to Document

10.3762/bjnano.5.184

Cite this

Vanpoucke, D. E. P., Jaeken, J. W., De Baerdemacker, S., Lejaeghere, K., & Van Speybroeck, V. (2014). Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles. Beilstein Journal of Nanotechnology, 5, 1738-1748. https://doi.org/10.3762/bjnano.5.184

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AU - Lejaeghere, Kurt

AU - Van Speybroeck, Veronique

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KW - MOLECULAR-DYNAMICS

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KW - XYLENE ISOMERS

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KW - WAVE

KW - CO2

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