Open AccessTheoretical study of geometry structures and stability of OsnN0,±(n=1—6) clusters
Author(s) -
Tang Hui-Shuai,
Xiurong Zhang,
Kang Zhang-Li,
Wu Li-Qing
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.053601
Subject(s) - cluster (spacecraft) , magic number (chemistry) , atomic physics , physics , binding energy , dissociation (chemistry) , osmium , stability (learning theory) , density functional theory , atom (system on chip) , ground state , electronic structure , molecular physics , materials science , condensed matter physics , chemistry , quantum mechanics , computer science , biochemistry , machine learning , ruthenium , embedded system , programming language , catalysis
The possible geometrical and electronic structures of (OsnN)0, ±(n=1—6) clusters are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of (OsnN)0,±(n=1—6) clusters, the average binding energies, second finite differences, dissociation energies and energy gaps are analyzed. The calculated results show that there are many different isomerides in (OsnN)0,±(n=1—6) clusters. With the increase of number of atoms, the N atom tend to the peripheral endpoint; the clusters show "odd - even" oscillation and "magic number" effect. The cluster is more stable when the number of atoms is even than odd. It was found that the Os3N+ and Os5N+ clusters are the most stable and n=4 clusters is the least stable, yet the stability of (OsnN)0,±(n=1—6) clusters have increased significantly than pure osmium clusters.