The adsorption of ethynyl on bimetallic AlCo_n^0/− (n = 1-5) clusters: Density functional calculations

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• 作者：Jinyun Yuan^a ; ^c ; ^{yuanjinyun0916@iccas.ac.cn} ; Guowei Li^b ; Jinlong Yang^c ; ^d ; ^e ; ^{jlyang@ustc.edu.cn}
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：14-20
• 全文大小：1142 K
• 卷排序：1099

文摘

The most stable structures of AlConC2H0/− (n = 1–5) clusters were identified. C2H interacts with AlCon0/− via its π orbital with 3d orbitals of Co atoms. C2H is preferentially to be adsorbed on Co atoms instead of Al atom. The CC triple bond of C2H is activated to double bond.