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

Peterson, VK; Kearley, GJ; Wu, Y; Ramirez-Cuesta, AJ; Kemner, E; Kepert, CJ

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

Date

2010-01-12

Authors

Publisher

Wiley-VCH Verlag Berlin

Abstract

Ask the locals: dynamic deformation of the dicopper tetracarboxylate paddlewheel unit within a metal-organic framework from square-prismatic to distorted 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 CuO junctions. © 2010, Wiley-VCH Verlag Berlin

Keywords

Thermal expansion, Scattering, Vibrational states, Deformation, Electron density, Energy

Citation

Peterson, V. K., Kearley, G. J., Wu, Y., Ramirez-Cuesta, A. J., Kemner, E., & Kepert, C. J. (2010). Local vibrational mechanism for negative thermal expansion: a combined neutron scattering and first-principles study. Angewandte Chemie International Edition, 49(3), 585-588. doi:10.1002/anie.200903366