STRUCTURES AND MAGNETIC PROPERTIES OF Ni„ (/i = 36—40) CLUSTERS FROM

A genetic algorithm (GA) coupled with a tight-binding (ТВ) interatomic potential is used to search for the low-energy structures of medium-sized Ni„ (// = 36—40) clusters. Structural candidates obtained from our GA search arc further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahcdron-bascd structures with a Ni7 core (a pentagonal bipyramidal structure) except Nit(S cluster. The lowest-energy structure of Ni^ can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.

• Guo K.
• Song W.
• Wang В.
• Zhang W.

• Прикладные науки. Медицина. Технология

• Физико-математические науки
• Естественные науки