کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1403158 | 1501779 | 2013 | 9 صفحه PDF | دانلود رایگان |
The geometric structures, relative stabilities, growth patterns, and electronic properties of pure and Rb2-substituted Aun+2 (n = 1–10) clusters are investigated by using the density functional theory within generalized gradient approximation in conjunction with a valence electron basis set. The stable geometries with different spin multiplicities are determined. The results show that doping gold clusters with two Rb atoms dramatically affects the ground-state geometries of the pure gold clusters, the doped Rb atoms prefer locating on the surface and mirror symmetry positions, and the Au-capped Rb2Aun–1 clusters are the dominant growth pattern. The ground-state structures of Rb2Aun (n ⩾ 3) clusters tend to be considered as three dimensional configurations with a two dimensional (or only slightly tilted) gold subunits motif. The energetic and electronic properties of the Rb2Aun and Aun+2 (n = 1–10) clusters are strongly dependent on sizes and structures. The average atomic binding energies show that the doped Rb atoms enhance the stabilities of host clusters for the larger clusters (n > 5). Dramatic odd–even alternative behaviors are found in the fragmentation energies, the second-finite difference of energies, the HOMO–LUMO gaps, VIPs, and chemical hardness for both Rb2Aun and Aun+2 (n = 1–10) clusters. In addition, it is found that Rb2Au6 isomer is the most stable of the Rb2Aun (n = 1–10) clusters.
► The geometric structures and growth patterns of Rb2Aun (n = 1–10) cluster are calculated.
► The relative stabilities of the ground state structures are present.
► The electronic properties are investigated and discussed.
Journal: Journal of Molecular Structure - Volume 1035, 13 March 2013, Pages 165–173