Thermodynamically accessible titanium clusters TiN, N = 2-32.
Thermodynamically accessible titanium clusters TiN, N = 2-32.
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DOI：
10.1039/c8cp00406d
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发表时间：
2018-05
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影响因子：
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通讯作者：
T. Lazauskas;A. Sokol;J. Buckeridge;C. Catlow;Susanne G. E. T. Escher;M. Farrow;David Mora‐Fonz;V. Blum;Tshegofatso M. Phaahla;H. Chauke;P. Ngoepe;S. Woodley
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文献类型：
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作者：
T. Lazauskas;A. Sokol;J. Buckeridge;C. Catlow;Susanne G. E. T. Escher;M. Farrow;David Mora‐Fonz;V. Blum;Tshegofatso M. Phaahla;H. Chauke;P. Ngoepe;S. Woodley
我们已经进行了遗传算法搜索的紧束缚原子间势能面（PES）的小TiN（N = 2-32）团簇。使用密度泛函理论（DFT）计算与PBESol交换相关泛函和评价与PBESol 0杂化泛函的低能量候选簇进一步细化。分析了所得团簇的结构特征、生长机制和比表面积。结果表明，生长机制是基于形成相互渗透的二十面体，二十四面体和弗兰克-卡斯珀多面体的配位中心。我们确定的协调中心，作为中心的散装成核在中等大小的集群，并确定集群的形态特征。
We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations with the PBEsol exchange-correlation functional and evaluated with the PBEsol0 hybrid functional. The resulting clusters were analysed in terms of their structural features, growth mechanism and surface area. The results suggest a growth mechanism that is based on forming coordination centres by interpenetrating icosahedra, icositetrahedra and Frank-Kasper polyhedra. We identify centres of coordination, which act as centres of bulk nucleation in medium sized clusters and determine the morphological features of the cluster.