Electronic and Structural Properties of Neutral, Anionic, and Cationic RhxCu4-x (x = 0-4) Small Clusters: A DFT Study

Arab, A ; Sharif University of Technology | 2013

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  1. Type of Document: Article
  2. DOI: 10.1007/s10876-013-0550-y
  3. Publisher: 2013
  4. Abstract:
  5. In this study, electronic structure, stability, and tendency to exchange electron of neutral, anionic, and cationic RhxCu4-x (x = 0-4) small clusters were investigated by density functional theory calculations. For neutral small clusters, it was found that the most stable structures of Rh4, Rh3Cu and Rh2Cu2 have distorted tetrahedral shape while the most stable structures of RhCu3 and Cu4 have quasi-planer shape. Adding charges to the clusters, caused shapes of the most stable structures undergo variations. Stabilities of the neutral, anionic, and cationic clusters decrease linearly with increasing the copper content. In addition, calculated chemical harnesses indicated that the small cluster with 75 % copper content has the least chemical hardness. Interestingly, prevailing number of electronegative (Rh) and electropositive (Cu) atoms in the anionic and cationic clusters coincides with high dipole moment in these species that occur at 25 and 75 % copper respectively
  6. Keywords:
  7. Cluster ; DFT ; Hardness ; Rh-Cu ; Stability
  8. Source: Journal of Cluster Science ; Volume 24, Issue 1 , 2013 , Pages 273-287 ; 10407278 (ISSN)
  9. URL: http://iopscience.iop.org/article/10.1088/0953-4075/43/16/165101/meta;jsessionid=276B31C1E8299C8B5BE93383796181B4.c4.iopscience.cld.iop.org