Structure stability and high-temperature distortion resistance of trilayer complexes formed from graphenes and boron nitride nanosheets

Literature Information

Publication Date 2013-10-29
DOI 10.1039/C3CP53343C
Impact Factor 3.676
Authors

K. M. Liew


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Abstract

The molecular dynamics was employed to study the structure stability and high-temperature distortion resistance of a trilayer complex formed by a monolayer graphene sandwiched in bilayer boron nitride nanosheets (BN–G–BN) and graphenes (G–G–G). The investigation shows that the optimal interlayer distances are about 0.347 nm for BN–G–BN and 0.341 nm for G–G–G. Analysis and comparison of the binding energy, van der Waals interactions between layers and radial distribution function (RDF) revealed that the BN–G–BN achieves a more stable combined structure than G–G–G. The interlayer graphene in the trilayer complex nanosheets, especially the graphene in BN–G–BN, is more integrated than monolayer graphenes in a crystal structure. The structures at high temperature of 1500 K show that the BN–G–BN exhibits less distortion than G–G–G; especially, fixing the atomic positions on up–down layers can obviously further reduce structural deformation of interlayer graphene. The result further indicates that the high-temperature distortion resistance of interlayer graphene in the trilayer complex is related to both material type and conditions of constraints at the up–down layers.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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