Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials
文献信息
Pritesh M. Tailor, Richard J. Wheatley, Nicholas A. Besley
Multi-layered carbon nanomaterials can have an important role in modern nanotechnology. Raman spectroscopy is a widely used analytical technique that is used to characterise the structure of these materials. In this work, an approach based upon an empirical potential for the simulation of the Raman spectroscopy of carbon nanomaterials [P. M. Tailor, R. J. Wheatley and N. A. Besley, Carbon, 2017, 113, 299–308] is extended through the addition of a term to describe the van der Waals interaction between layers of sp2 hybridised carbons. The resulting model accurately describes the properties of the shearing modes of few layer graphene and is used to characterise the low frequency modes of multi-walled carbon nanotubes and carbon nanofibres.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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