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• W4308853200 abstract "Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The stability of pristine borophene polymorphs could possibly be improved via hydrogenation with atomic hydrogen (referred to as borophane). However, the precise adsorption structures and the underlying mechanism are still elusive. Employing first-principles calculations, we demonstrate the optimal configurations of freestanding borophanes and the ones grown on metallic substrates. For freestanding {beta}12 and {chi}3 borophenes, the energetically favored hydrogen adsorption sites are on the top of the boron atoms with CN=4 (CN: coordination number), while the best absorption sites for {alpha}' borophene are on the top of the boron atoms with CN=6. With various metal substrates, the hydrogenation configurations of borophene are modulated significantly, attributed to the chemical hybridization strength between B pz and H s orbitals. These findings provide a deep insight into the hydrogenating borophenes and facilitate the stabilization of two-dimensional boron polymorphs by engineering hydrogen adsorption sites and concentrations." @default.
• W4308853200 created "2022-11-17" @default.
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• W4308853200 date "2022-05-30" @default.
• W4308853200 modified "2023-09-26" @default.
• W4308853200 title "Substrate-mediated Borophane Polymorphs through Hydrogenation of Two-dimensional Boron Sheets" @default.
• W4308853200 doi "https://doi.org/10.48550/arxiv.2205.15081" @default.
• W4308853200 hasPublicationYear "2022" @default.
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