Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Phys Chem Chem Phys. 2018 May 23;20(20):13962-13973. doi: 10.1039/c8cp00406d.
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.
我们在 TiN（N=2-32）小团簇的紧束缚原子间势能表面（PES）上进行了遗传算法搜索。使用具有 PBEsol 交换相关泛函的密度泛函理论（DFT）计算进一步细化低能候选团簇，并使用 PBEsol0 杂化泛函进行评估。根据结构特征、生长机制和表面积对得到的团簇进行了分析。结果表明，生长机制基于通过贯穿二十面体、二十面体和弗兰克-凯瑟多面体形成配位中心。我们确定了配位中心，它们作为中型团簇中体核成核的中心，并确定了团簇的形态特征。
