Abstract
The structure, electronic and reactivity properties of PtnCun (n = 1-7) clusters are investigated in the framework of density functional theory (DFT). The most stable forms of the clusters are obtained by a structure search procedure based in simulated annealing. The results show that the PtnCun cluster alloys adopt layered structure motifs with segregation of the Cu and Pt species. The total magnetic moments of the clusters adopt the low spin configuration. The bimetallic cluster reactivity is investigated by using the ionization potential, electron affinity, and the d-band center, respectively. The results show that the PtnCun clusters with (n = 5-7) have similar vIP and vEA parameters compared to the unary Pt clusters, but the d-band center is slightly higher suggesting an enhanced reactivity for the bimetallic clusters. On the other hand, the molecular electrostatic potential shows that the Cu species increase the available active sites on the cluster surface. The data on the infrared spectra of the clusters is also provided. These results are useful to understand the fundamental properties of Pt-M bimetallic alloys in the subnanometer region.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
