Abstract
The geometries, stabilities and magnetic properties of transition metal encapsulated M2Si18 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) clusters have been systematically calculated using density-function theory with generalized gradient approximation. The results show that the hexagonal double prism structure is indeed a stable structure for M2Si18 (M = Sc–Zn) clusters. The sizes of the M2Si18 clusters essentially depend on the length of the Si–Si bond, and the total magnetic moments of the M2Si18 clusters are completely quenched except for Mn2Si18, Fe2Si18 and Co2Si18. The stability of the double hexagonal prism cage M2Si18 clusters cannot be understood by the nearly free electron gas model.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
