ISIS Neutron and Muon Source Data Journal

Low energy phonon dynamics of graphene-like monolayers

Abstract: There is emerging interest in the deformation dynamics of graphene and 2D graphene-like materials that couple to the electronic, optical, mechanical and thermal properties. Most of these studies have relied on molecular dynamics simulations to predict the occurrence of rippling and buckling deformations developed in relation to low energy and long wavelength phonons involving out- of-plane motions of the 2D structures. In the course of a series of QENS (quasi- elastic neutron scattering) measurements designed to investigate the dynamics of the polytriazine imide (PTI) carbon layers and H2O molecules intercalated within them, we discovered the existence of a low energy dispersive phonon. We associate it with buckling of the C6N9H3 nanosheets, that is predicted by ab initio density functional theoretical (DFT) and quantum molecular dynamics (QMD) calculations. This would represent the first observation of the low energy phonon dynamics in graphene-related nanomaterials using QENS to probe the intralayer excitations via the H atoms bound to them within the intercalant free PTI (IF-PTI) structure.

Principal Investigator: Dr Fabrizia Foglia
Experimenter: Miss Tamzin Preece
Experimenter: Dr Keenan Smith
Experimenter: Dr Andrew Seel
Experimenter: Mr Callum Martin
Local Contact: Dr Mohamed Aouane
Experimenter: Dr Victoria Garcia Sakai

DOI: 10.5286/ISIS.E.RB2410382

ISIS Experiment Number: RB2410382

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Fabrizia Foglia et al; (2024): Low energy phonon dynamics of graphene-like monolayers, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2410382

Data is released under the CC-BY-4.0 license.