Khanifaev Jamoliddin, Peköz Rengin, Konuk Mine, Durgun Engin
UNAM - National Nanotechnology Research Center and Institute of Materials Science and Nanotechnology, Bilkent University, 06800 Ankara, Turkey.
Phys Chem Chem Phys. 2017 Nov 1;19(42):28963-28969. doi: 10.1039/c7cp05793h.
The realization of buckled monolayer sheets of boron (i.e., borophene) and its other polymorphs has attracted significant interest in the field of two-dimensional systems. Motivated by borophene's tendency to donate electrons, we analyzed the interaction of single halogen atoms (F, Cl, Br, I) with borophene. The possible adsorption sites are tested and the top of the boron atom is found as the ground state configuration. The nature of bonding and strong chemical interaction is revealed by using projected density of states and charge difference analysis. The migration of single halogen atoms on the surface of borophene is analyzed and high diffusion barriers that decrease with atomic size are obtained. The metallicity of borophene is preserved upon adsorption but anisotropy in electrical conductivity is altered. The variation of adsorption and formation energy, interatomic distance, charge transfer, diffusion barriers, and bonding character with the type of halogen atom are explored and trends are revealed. Lastly, the adsorption of halogen molecules (F, Cl, Br, I), including the possibility of dissociation, is studied. The obtained results are not only substantial for fundamental understanding of halogenated derivatives of borophene, but also are useful for near future technological applications.
弯曲的单层硼片（即硼烯）及其其他多晶型物的实现，在二维系统领域引起了极大的关注。受硼烯供电子倾向的驱动，我们分析了单个卤素原子（F、Cl、Br、I）与硼烯的相互作用。测试了可能的吸附位点，发现硼原子顶部为基态构型。通过使用投影态密度和电荷差分析揭示了键合性质和强化学相互作用。分析了单个卤素原子在硼烯表面的迁移情况，得到了随原子尺寸减小的高扩散势垒。硼烯吸附后仍保持金属性，但电导率的各向异性发生了改变。探讨了吸附和形成能、原子间距离、电荷转移、扩散势垒以及键合性质随卤素原子类型的变化，并揭示了相关趋势。最后，研究了卤素分子（F、Cl、Br、I）的吸附情况，包括解离的可能性。所获得的结果不仅对于深入理解硼烯卤化衍生物至关重要，而且对于不久的将来的技术应用也很有用。
