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Density Functional Theory Study of Structure and Stabiliky of WmBn(m+n≤7) Clusters
ZHANG Xiurong, YIN Lin, LI Weijun, WANG Yangyang, YUAN Aihua
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2013, 30 (5):
775-782.
Geometric structure of WmBn(m+n≤7) clusters are optimized by using density functional theory at B3LYP/LANL2DZ level. For ground state configurations, average binding energies, second order differential energies, energy gaps and WIB bond orders are analyzed. It shows that ground state structures of WBn clusters are flat structures; as m≥2 and m+n≥4, all clusters are cube structure except W3B cluster. Stability of clusters is getting better and better as W atoms increase. The bonding strength of W-W is significantly higher than those of W-B and B-B key. W atom plays a leading role in stability of clusters. Stability of W2B2 and W3B cluster is the best.
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