A Density Functional Theory Investigation of Nin, Pdn, and PtnClusters (n=1-4) Adsorbed on Buckminsterfullerene.
In this study, we examine the adsorptions of Ni, Pd, and Pt clusters on C60by using a computational approach. Our calculation results show that the base structure of C60can host Nin/Pdn/Ptn(n=1-4) clusters with good adsorption stability and the complexes establish either two or no unpaired electrons. The binding energy of Pd and Pt clusters increases as the number of metal atoms increases, implying that the coverage of C60with Pd or Pt preferentially establishes a large-size metal cluster. A single metal atom favorably occupies the C-C bridge site. For dimer clusters, the three metals of interest share a similar binding fashion, in which two metal atoms establish direct interactions with the C-C bridge sites. For trimer adsorptions, the formation of linear and triangular structures is observed. Both Pt3and Ni3preferably constitute isosceles triangles on C60, whilst Pd3favorably establishes a linear shape. Finally, for each of the Ni4and Pd4adsorption cases, we observed three stable binding configurations: rhombus, tetrahedron, and Y-form. Whereas Ni4establishes a tetrahedral form, Pd4attains the most stable form with the Y-shape geometry on C60. Overall, we observe that the trend of Pd binding to C60tends to go beyond the fashion of Ni and Pt. In terms of magnetic alignment, the Pdn-C60systems seem to be non-magnetic in most cases, unlike the Ni and Pt cases, the structures of which possess magnetic moments of 2 μB in their most stable forms.
Faculty of Materials Science, University of Science, Vietnam National University, Ho Chi Minh City, Vietnam.
Nguyet N T
NNT
Pham
Computational Chemistry Research Group, Ton Duc Thang University, Ho Chi Minh City, Vietnam.|Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam.
Hung M
http://orcid.org/0000-0003-4060-9008
HM
Le
binding stability; density functional calculations; fullerene; magnetism; metal clusters