A Density Functional Study of PdCn(n= 2-12) Clusters

Yan Wei; Jia Xin Xu; Xiao Mei Yuan; Xiao Hui Zheng

doi:10.4028/www.scientific.net/AMR.652-654.815

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 652-654A Density Functional Study of PdCn(n= 2-12)...

A Density Functional Study of PdC_n(n= 2-12) Clusters

Abstract:

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

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Advanced Materials Research (Volumes 652-654)

Pages:

815-818

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.652-654.815

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Online since:

January 2013

Authors:

Yan Wei, Jia Xin Xu, Xiao Mei Yuan, Xiao Hui Zheng

Keywords:

Cluster, Density Function Theory (DFT), PdC_n, Structures and Electronic Properties

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