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  5. Theoretical Study of AlnGa (n=2-15) Clusters: From Geometric and Electronic Structures to Adsorption

Theoretical Study of AlnGa (n=2-15) Clusters: From Geometric and Electronic Structures to Adsorption

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：yifanjiawei
【摘 要】
：
Geometries and dissociation energies of water molecules on Ga doped Al clusters were investigated using the first-principles density functional PW91 method.This work is divided into two parts: (i) the
【作 者】
：
Jian-Ying Zhao Yu Zhang Xue-Hai Ju 
【机 构】
：
School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huaian 223300, P.R.China; K
【出 处】
：
International Conference on Theoretical and High Performance
【发表日期】
：
2013年4期
【关键词】
：
AlnGa clusters Geometric configuration stability H2O adsorption and dissociation 
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　　Geometries and dissociation energies of water molecules on Ga doped Al clusters were investigated using the first-principles density functional PW91 method.This work is divided into two parts: (i) the equilibrium structures and stability of AlnGa (n=2-15) clusters and (ii) the interaction of H2O with stable AlnGa clusters.The results reveal that the most stable AlnGa structures have similar configurations as the most stable host Aln+1 cluster except Al4Ga.
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