Structural prediction for ZIRCONIUM BORIDE (cas 12045-64-6) monolayer
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Add time:07/27/2019 Source:sciencedirect.com
A stable ZIRCONIUM BORIDE (cas 12045-64-6) monolayer with the chemical formula of ZrB4 has been identified by using the first-principles calculations. It has a planar structure by extending the Zr-hexagon, which is formed by jointing three ZrB4 unit cells. The novel ZrB4 monolayer has sound thermodynamic, kinetic and thermal stabilities and can retain its original topological planar structure at an effective temperature of about 500 K. The analysis of electronic property reveals that it is a metallic material with high conductivity. These findings could greatly enrich the diversity of graphene-like materials, which is of great importance for nanoscale device applications.
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