Geometric and electronic structure of multilayered graphene: synergy of the nondirective ripples and the number of layers
Literature Information
Ting Ting Cui, Jian Chen Li, Wang Gao, Qing Jiang
According to the Mermin–Wagner theorem, ripple deformation is ubiquitous in a two-dimensional (2D) free-standing sheet, influencing the electronic properties. However, the synergistic effects of the unrestricted ripples and the number of layers have still been a topic of extensive debate. To address this issue, we employed density functional theory including many-body van der Waals (vdW) correction to investigate the effects of the nondirective ripples on the geometric and electronic structures of multilayered graphene. We found that the many-body effects of vdW forces were essential for the binding of multilayered rippled graphene. The increase of curvature affects the electronic structures of rippled graphene by modifying stacking modes, while the increase in the number of layers can reduce band gap and work function directly. The coupling of these two effects can enhance the chemical activity of rippled graphene. Our results facilitate new insights into the geometric and electronic properties of rippled graphene, which can be generalized to other layered materials.
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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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