Local vibrational mechanism for negative thermal expansion: A combined neutron scattering and first-principles study

Vanessa K. Peterson; Gordon J. Kearley; Yue Wu; Anibal Javier Ramirez-Cuesta; Ewout Kemner; Cameron J. Kepert

doi:10.1002/anie.200903366

Local vibrational mechanism for negative thermal expansion: A combined neutron scattering and first-principles study

Vanessa K. Peterson
, Gordon J. Kearley
, Yue Wu
, Anibal Javier Ramirez-Cuesta
, Ewout Kemner
, Cameron J. Kepert

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

89 Scopus citations

Abstract

(Figure Presented) Dynamic deformation of the dicopper tetracarboxylate paddlewheel unit within a metal-organic framework from square-prismatic (see picture, left) to distorted (right) occurs at very low energies. This deformation, which contributes strongly to the negative thermal expansion of this system, is a local vibration induced by a redistribution of electron density at the Cu-O junctions.

Original language	English
Pages (from-to)	585-588
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	49
Issue number	3
DOIs	https://doi.org/10.1002/anie.200903366
State	Published - Jan 12 2010
Externally published	Yes

Keywords

Coordination frameworks
Metalorganic frameworks
Microporous materials
Neutron scattering
Thermal expansion

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10.1002/anie.200903366

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title = "Local vibrational mechanism for negative thermal expansion: A combined neutron scattering and first-principles study",

abstract = "(Figure Presented) Dynamic deformation of the dicopper tetracarboxylate paddlewheel unit within a metal-organic framework from square-prismatic (see picture, left) to distorted (right) occurs at very low energies. This deformation, which contributes strongly to the negative thermal expansion of this system, is a local vibration induced by a redistribution of electron density at the Cu-O junctions.",

keywords = "Coordination frameworks, Metalorganic frameworks, Microporous materials, Neutron scattering, Thermal expansion",

author = "Peterson, \{Vanessa K.\} and Kearley, \{Gordon J.\} and Yue Wu and Ramirez-Cuesta, \{Anibal Javier\} and Ewout Kemner and Kepert, \{Cameron J.\}",

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language = "English",

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T2 - A combined neutron scattering and first-principles study

AU - Peterson, Vanessa K.

AU - Kearley, Gordon J.

AU - Wu, Yue

AU - Ramirez-Cuesta, Anibal Javier

AU - Kemner, Ewout

AU - Kepert, Cameron J.

PY - 2010/1/12

Y1 - 2010/1/12

N2 - (Figure Presented) Dynamic deformation of the dicopper tetracarboxylate paddlewheel unit within a metal-organic framework from square-prismatic (see picture, left) to distorted (right) occurs at very low energies. This deformation, which contributes strongly to the negative thermal expansion of this system, is a local vibration induced by a redistribution of electron density at the Cu-O junctions.

AB - (Figure Presented) Dynamic deformation of the dicopper tetracarboxylate paddlewheel unit within a metal-organic framework from square-prismatic (see picture, left) to distorted (right) occurs at very low energies. This deformation, which contributes strongly to the negative thermal expansion of this system, is a local vibration induced by a redistribution of electron density at the Cu-O junctions.

KW - Coordination frameworks

KW - Metalorganic frameworks

KW - Microporous materials

KW - Neutron scattering

KW - Thermal expansion

UR - https://www.scopus.com/pages/publications/74549220943

U2 - 10.1002/anie.200903366

DO - 10.1002/anie.200903366

M3 - Article

AN - SCOPUS:74549220943

SN - 1433-7851

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SP - 585

EP - 588

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 3

ER -

Local vibrational mechanism for negative thermal expansion: A combined neutron scattering and first-principles study

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Keywords

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