150原子以下Ni团簇的结构和能量
Structure and energetics of Ni clusters with up to 150 atoms
摘要：
我们提出了一种方法（Aufbau/Abbau方法），用于优化一系列集群的结构，而不对结构作任何假设。随后，将该方法与嵌入原子方法相结合，确定了N ≤ 150的Ni_N团簇的两个能量最低异构体的结构。最后，介绍了各种分析描述符，用于研究集群的整体形状，它们的结构和稳定性，以及可能的增长和解离过程。
英文摘要：
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the structure of the two energetically lowest isomers of Ni_N clusters with N up to 150. Finally, various analytical descriptors are introduced that are used in studying the overall shape of the clusters, their structure and stability, and possible growth and dissociation processes.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
