Exploring the Boson peak in Halogenomethane derivatives C Cl_(n) Br_(4-n) using TOSCA and modelling

DOI

Halogenomethane derivatives (CClnBr4-n, n= 4, 3, 2) exhibit a series of thermally induced solidsolid phase transitions before melting attributed to the ability to gain rotational degrees of freedom (orientationally disordered phases).The structure of the low-temperature phase for all the compounds is known as monoclinic lattice (C2/c, Z=32, Z=4). For this phase of CBrCl3 and CBr2Cl2 the molecules are known to be disordered (sites have fractional occupancies of 0.75 and 0.25 for CBrCl3 and 0.5 for CBr2Cl2 for each of Cl and Br atoms, respectively). Below 90 K this occupational disorder is frozen giving rise to a glass state. Surprisingly, similar dynamics is found for CCl4. This study concerns the anomalous enhanced vibrational density of states in the lowfrequencyspectral range over the predicted by Debye for a homogeneous solid (involving acousticmodes) the Boson peak.

Identifier
DOI https://doi.org/10.5286/ISIS.E.42590310
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/42590310
Provenance
Creator Professor Javier Bermejo; Dr Anibal Ramirez-Cuesta; Dr Jose Luis Tamarit; Mr Alessandro Vispa; Dr Luis Carlos Pardo-Soto
Publisher ISIS Neutron and Muon Source
Publication Year 2016
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2013-10-13T23:00:00Z
Temporal Coverage End 2013-10-19T23:00:00Z