Raman scattering of molecular graphenes‡
文献信息
M. Tommasini, C. Castiglioni, G. Zerbi
A simplified theoretical approach for modeling the off-resonance Raman scattering of molecular models of confined graphene (polycyclic aromatic hydrocarbons, PAHs) is presented and compared with the results from density functional theory calculations. This theoretical analysis not only allows for a quick estimate of the Raman scattering activity, but also correlates the Raman response to simple quantities directly linked to the molecular electronic structure. Owing to its simplicity and computational convenience the model can be applied to extended graphitic systems. The results of the Hückel calculations of the off-resonance Raman bond polarizability parameters of nanometer sized armchair and zizgag graphene flakes are shown.
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来源期刊
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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