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Electronic and structural properties of TiB_2: Bulk, surface, and nanoscale effects

机译：TiB_2的电子和结构性质：整体效应，表面效应和纳米效应

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摘要

Titanium diboride TiB_2, is a widely used hard material that comprises graphene-like layers of B and intercalated Ti atoms. Here we report the results of extensive first-principles calculations on key properties of bulk TiB_2,TiB_2 surfaces, and TiB2 nanocrystals(NCs). The computational approach is first validated based on the agreement between calculated structural and electronic properties of bulk TiB_2 and available experimental and theoretical data. We then obtain the formation energies for several surface cuts and use these values to construct TiB_2 NCs based on the Wulff theorem. Finally, we demonstrate by studying the adsorption of small molecules that hydrogen and oxygen adatoms can be attached through strongly exothermic chemisorption reactions on TiB_2 surfaces. Likewise, water molecules bind on various TiB_2 surfaces and NC facets, with an energetic preference for the latter. The results are relevant to applications that depend on reactivity-related TiB_2 properties, for example resistance to corrosion and interactions with water-based solutions.
机译：二硼化钛TiB_2是一种广泛使用的硬质材料，包含B的石墨烯状层和嵌入的Ti原子。在这里，我们报告了有关大量TiB_2，TiB_2表面和TiB2纳米晶体（NCs）关键特性的大量第一性原理计算结果。首先基于块体TiB_2的计算结构和电子性质与可用的实验和理论数据之间的一致性来验证计算方法。然后，我们获得了几个表面切割的形成能，并使用这些值基于Wulff定理构造TiB_2 NC。最后，我们通过研究小分子的吸附来证明氢和氧原子可以通过TiB_2表面上的强烈放热化学吸附反应而附着。同样，水分子结合在各种TiB_2表面和NC小平面上，并在能量方面优先选择后者。结果与依赖于与反应性相关的TiB_2性质（例如耐腐蚀性和与水基溶液的相互作用）有关的应用有关。

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