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• W2771603344 abstract "The geometries, stabilities and electronic properties of Al[Formula: see text]Pd[Formula: see text] (n = 1–10, m = 1, 2) have been systematically investigated by using the DFT method at B3PW91/GENECP level. The optimized results indicate that the lowest-energy structures of Al[Formula: see text]Pd clusters prefer to form three-dimensional (3D) structures and the Pd atom occupies a peripheral position of Al[Formula: see text]Pd clusters. The most stable Al[Formula: see text]Pd 2 clusters can be obtained by adding one Al atom to the most stable structure of Al[Formula: see text]Pd 2 clusters except for n = 7 and 10. The two Pd atoms are found to occupy the exclusive surface sites. The analysis of stabilities reveals that Al 3 Pd[Formula: see text] and Al 7 Pd[Formula: see text] clusters are more stable than their neighbors. The doping of Pd atoms enhances the stabilities of aluminum clusters. The charges always transfer from Al atoms to Pd atoms in Al[Formula: see text]Pd[Formula: see text] clusters. There exists strong spd orbital hybridization between Pd and Al. The results of polarizability imply that the nucleus and electron cloud of these clusters are easily affected by the external field and the nonlinear optical effect of Al[Formula: see text]Pd and Al[Formula: see text]Pd 2 clusters is enhanced with the increase of cluster size." @default.
• W2771603344 created "2017-12-22" @default.
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• W2771603344 date "2018-03-05" @default.
• W2771603344 modified "2023-09-23" @default.
• W2771603344 title "Geometries, stabilities and electronic properties of bimetallic AlnPdm (n = 1–10, m = 1,2) clusters" @default.
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• W2771603344 doi "https://doi.org/10.1142/s021797921850073x" @default.
• W2771603344 hasPublicationYear "2018" @default.
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