驯服崎岖的景观：X_（13-n）Y_n系统中选择的团簇固有结构的产生、重排和稳定化
Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X_(13-n)Y_n system
摘要：
我们目前的研究选定的二元Lennard-Jones十三原子团簇的势能景观。探讨了在均匀团簇中加入选定杂质原子的影响。我们分析了所研究的系统的能量景观使用断开图。结合共轭梯度法和本征向量跟踪法，找到了构造不连通图所需的固有结构和过渡态。我们表明，这是可能的，以可控地诱导新的结构，以及重新排序和稳定现有的结构，是特征较高的最低。此外，它表明，所选的结构可以有实验相关的寿命。
英文摘要：
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied systems using disconnectivity graphs. The required inherent structures and transition states for the construction of disconnectivity graphs are found by combination of conjugate gradient and eigenvector-following methods. We show that it is possible to controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima. Moreover, it is shown that the selected structures can have experimentally relevant lifetimes.
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