Structure and energetics of Ni clusters with up to 150 atoms

✍ Scribed by Valeri G Grigoryan; Michael Springborg

• Book ID: 104108148
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 244 KB
• Volume: 375
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)00820-0

✦ Synopsis

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.