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5. Theoretical Investigation of Structures,Stability of Al5X Clusters with 20 Valence Electrons Configu

Theoretical Investigation of Structures,Stability of Al5X Clusters with 20 Valence Electrons Configu

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：mahuan616520

【摘 要】

：

　　Structures,stability of Al5X(X = P,As,Sb,Bi,V,Nb and Ta)clusters with 20 valence electrons configuration and their reactivity properties towards adsorbing H

【作 者】

：

Jian-Ying Zhao Yu Zhang Guodong Tang Rong-Qing Li Xue-Hai Ju 

【机 构】

：

SchoolofChemistryandChemicalEngineering,HuaiyinNormalUniversity,Huaian223300,P.R.ChinaKeyLaboratoryo

【出 处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

Al5X clusters stability H2O and H2 adsorption and dissociation DFT 

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论文部分内容阅读

　　Structures,stability of Al5X(X = P,As,Sb,Bi,V,Nb and Ta)clusters with 20 valence electrons configuration and their reactivity properties towards adsorbing H2O and H2 were investigated using the first-principles density functional HCTH,PW91,PBE and PWC methods.

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