Inorganic Chemistry Commons^™

Simulation Of Structure, Dynamics And Electron Diffraction Patterns Of Heterogeneous Clusters Armn2N, W. H. Jinasena

Electronic Theses and Dissertations

The nitrogen-argon system provides a useful paradigm for studying segregation and mixing behavior in heterogeneous clusters. Using three realistic pair potentials corresponding to argon-argon, nitrogen-nitrogen and argon-nitrogen interactions, the structures and thermodynamics of Ar_m(N₂)_n, clusters are investigated. Comparison of these results to previous simulation results on neat argon and nitrogen clusters is made. The initial focus of the study is the series of thirteen particle clusters of Ar_m(N₂)_13-m (0 ≤ m ≤ 13); molecular dynamics in the microcanonical ensemble is the principle simulation tool. The icosahedral nitrogen-argon clusters …