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- W2380304558 abstract "The structures of ZrnPdm(n+m≤5) mixed clusters have been optimized,and their ground state averaged blinding energy,fragmentation,HOMO-LUNO gap have been computed by the Density Functional Theory(DFT) method with Relativistic Effective Core Potential(RECP) in Gaussian 03 program.The results show that the Zr-Pd mixed clusters have many possible isomers,and their stable structures of three dimensions are formed more easily.The results also indicate that the stability of Zr-Pd mixed clusters increases as the number of Zr atoms increase and for the clusters with doped Zr in pure Pd,the stability and chemical activation are enhanced." @default.
- W2380304558 created "2016-06-24" @default.
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- W2380304558 date "2008-01-01" @default.
- W2380304558 modified "2023-09-23" @default.
- W2380304558 title "A DFT study of Zr_nPd_m(n+m≤5) mixed clusters" @default.
- W2380304558 hasPublicationYear "2008" @default.
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