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- W2548577090 abstract "We study structural and chemisorption properties of pure and doped noble metal clusters by means of first-principles density functional calculations, based on norm-conserving pseudo-potentials and numerical atomic basis sets. First, we show that, together with relativistic effects, the level of theory, that is, the use of GGA or LDA exchange-correlation functionals, is of paramount importance to determine the onset of three dimensional structures in Au clusters, whereas for Ag or Cu clusters it is not so critical. Second, within the GGA framework, we find cage-like stable structures for neutral Au18 ,A u 20 ,A u 32 ,A u 50 ,a nd Au 162. However, after addition or substraction of an electron only Au − and Au + remain cage- like. On the other hand, only Au20 results cage-like within LDA, whereas Ag20 and Cu20 clusters adopt compact amorphous-like Cs structures within both, LDA and GGA frameworks. Third, we investigate the element- and size-dependent electron stability of gold clusters cation doped with a tran- sition metal impurity, AunTM + (TM = Sc, Ti, V, Cr, Mn, Fe; n ≤ 9), and we obtain a clear explanation of the cluster abundance peaks observed recently in photo-fragmentation experiments. Fourth, we study the size" @default.
- W2548577090 created "2016-11-11" @default.
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- W2548577090 date "2006-01-01" @default.
- W2548577090 modified "2023-09-26" @default.
- W2548577090 title "ADSORPTION OF O2 AND CO ON GOLD AND SILVER CLUSTERS" @default.
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- W2548577090 hasPublicationYear "2006" @default.
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