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

19 Citations (Web of Science)

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
Externally published	Yes

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

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

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",

author = "Vanpoucke, {Danny E. P.} and Jaeken, {Jan W.} and {De Baerdemacker}, Stijn and Kurt Lejaeghere and {Van Speybroeck}, Veronique",

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language = "English",

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AU - Vanpoucke, Danny E. P.

AU - Jaeken, Jan W.

AU - De Baerdemacker, Stijn

AU - Lejaeghere, Kurt

AU - Van Speybroeck, Veronique

PY - 2014/10/9

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KW - density functional theory (DFT)

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KW - EXTENDING HIRSHFELD-I

KW - STRUCTURAL TRANSITIONS

KW - MOLECULAR-DYNAMICS

KW - NEUTRON-SCATTERING

KW - QUANTUM CHAINS

KW - XYLENE ISOMERS

KW - ADSORPTION

KW - WAVE

KW - CO2

U2 - 10.3762/bjnano.5.184

DO - 10.3762/bjnano.5.184

M3 - Article

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SP - 1738

EP - 1748

JO - Beilstein Journal of Nanotechnology

JF - Beilstein Journal of Nanotechnology

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