A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation

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• 作者：Peng Lv^a ; Zhansheng Lu^a ; ^b ; ^{zslu@henannu.edu.cn} ; Feng Yang^a ; Yi Zhang^a ; Xinwei Yang^a ; Guoliang Xu^a ; Zongxian Yang^a ; ^c
• 关键词：Clusters ; Prediction ; Chirality ; Fluxional transformation
• 刊名：Physics Letters A
• 出版年：2017
• 出版时间：3 March 2017
• 年：2017
• 卷：381
• 期：9
• 页码：873-878
• 全文大小：1420 K
• 卷排序：381

文摘

The lowest-energy structures of PtPdSiqn (n=1–7n=1–7; q=0,±1q=0,±1) clusters have been searched by the CALYPSO algorithm. The chirality has been found in three cluster groups. The fluxional transformation between the chiral configurations for neutral PtPdSi4 cluster can take place at 400 K. The fluxional transformation is also confirmed by the rather small transformation barrier of 0.09 eV.