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A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y-Tc and Pt.
- Source :
- Journal of Chemical Physics; 2016, Vol. 144 Issue 5, p1-8, 8p, 1 Diagram, 2 Charts, 2 Graphs
- Publication Year :
- 2016
-
Abstract
- Several studies have found that the Pt55 nanocluster adopts a distorted reduced core structure, DRC<subscript>55</subscript>, in which there are 8-11 atoms in the core and 47-44 atoms in the surface, instead of the compact and high-symmetry icosahedron structure, ICO<subscript>55</subscript>, with 13 and 42 atoms in the core and surface, respectively. The DRC structure has also been obtained as the putative global minimum configuration (GMC) for the Zn<subscript>55</subscript> (3d), Cd<subscript>55</subscript> (4d), and Au<subscript>55</subscript> (5d) systems. Thus, the DRC<subscript>55</subscript> structure has been reported only for systems with a large occupation of the d-states, where the effects of the occupation of the valence anti-bonding d-states might play an important role. Can we observe the DRC structure for 55-atom transition-metal systems with non-occupation of the anti-bonding d-states? To address this question, we performed a theoretical investigation of the Y<subscript>55</subscript>, Zr<subscript>55</subscript>, Nb<subscript>55</subscript>, Mo<subscript>55</subscript>, Tc<subscript>55</subscript>, and Pt<subscript>55</subscript> nanoclusters, employing density functional theory calculations. For the putative GMCs, we found that the Y<subscript>55</subscript> adopts the ICO<subscript>55</subscript> structure, while Nb<subscript>55</subscript> and Mo<subscript>55</subscript> adopt a bulk-like fragment based on the hexagonal close-packed structure and Tc55 adopts a face-centered cubic fragment; however, Zr<subscript>55</subscript> adopts a DRC<subscript>55</subscript> structure, like Zn<subscript>55</subscript>, Cd<subscript>55</subscript>, Pt<subscript>55</subscript>, and Au<subscript>55</subscript>. Thus we can conclude that the preference for DRC<subscript>55</subscript> structure is not related to the occupation of the anti-bonding d-states, but to a different effect, in fact, a combination of structural and electronic effects. Furthermore, we obtained that the binding energy per atom follows the occupation of the bonding and anti-bonding model, i.e., the stability of the studied systems increases from Y to Tc with a small oscillation for Mo, which also explains the equilibrium bond lengths. We obtained a larger magnetic moment for Y<subscript>55</subscript> (31 μB) which can be explained by the localization of the d-states in Y at nanoscale, which is not observed for the remaining systems (0-1 μB). [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 144
- Issue :
- 5
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 112959380
- Full Text :
- https://doi.org/10.1063/1.4941295