Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов (Nov 2014)
ATOMIC STRUCTURE OF CLUSTERS ZIRCONIUM ZrN MOLECULAR DYNAMICS SIMULATION
Abstract
Various isomers of free clusters of zirconium ZrN (N=4÷15) were studied. The results were obtained using molecular dynamics simulation and many-body Clery and Rosato interaction potential. The average length and the binding energy, the coordination number and the frequency of occurrence of various isomers were calculated.