论文标题

通过二维硼片氢化底物介导的硼烷多晶型物

Substrate-mediated Borophane Polymorphs through Hydrogenation of Two-dimensional Boron Sheets

论文作者

Kang, Yuchong, Ma, Xiaoyun, Fu, Jing, Yang, Kun, Wang, Zongguo, Li, Haibo, Ma, Wei, Zhang, Jin

论文摘要

二维硼单层(硼苯)由于其结构柔韧性,可调电子性和机械性能,因此从大量同素异助物质中脱颖而出。原始硼苯多晶型物的稳定性可能通过用原子氢(称为硼苯烷)来改善。但是,精确的吸附结构和潜在机制仍然难以捉摸。我们采用第一原理计算,证明了独立式硼烷和在金属底物上生长的最佳配置。对于独立的β12和χ3硼苯甲酸,能量偏爱的氢吸附位点位于CN = 4的硼原子的顶部(CN:坐标数),而α'Borophene的最佳吸收位点在Boron Atoms的顶部为CN = 6 = 6。对于各种金属底物,唯一的唯一氢化构型被显着调节,这归因于B PZ和H S轨道之间的化学杂交强度。这些发现提供了对氢化硼苯基的深入了解,并通过工程氢吸附位点和浓度促进了二维硼多晶型物的稳定。

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 β12 and χ3 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 α' 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.

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