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- W2352001185 abstract "We have investigated the whole coinage metal clusters M20(PMe3) 4(M =Cu,Ag,3Au) by means of MP2and DFT methods.We found that M20(M = Cu,Ag,Au) clusters all have large HOMO-LUMO energy gap,whichsimilar like as the gap of C60.MP2 can reproduce the cluster structures reasonably by correlation effect.GGA-DFTworks well on Cu,Ag clusters,but only local spin density SVWN can correctly reproduce the structures of Au clus-ters.The ligands attached in top position are more stable than the face-center position.PMe3 would be more suitablemodel for replacing PPh3 ligand than PH3 which was common used in theoretical investigations." @default.
- W2352001185 created "2016-06-24" @default.
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- W2352001185 date "2011-01-01" @default.
- W2352001185 modified "2023-09-28" @default.
- W2352001185 title "Theoretical investigations on transition-metal cluster M_(20) and M_(20)(PMe_3)_4(M=Cu,Ag,Au)" @default.
- W2352001185 hasPublicationYear "2011" @default.
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