Abstract
The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1–12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms.
Highlights
Expt. 0.63 0.83a 0.62 0.72 0.81 0.83 0.93 gold cluster doped with V can bind a high number of oxygen molecules over pure gold cluster and is an improved novel catalyst for CO oxidation[51]
According to the energy order from low to high, these isomers are denoted by nA, nB, nC, nD, nI, nII, nIII, and nIV, where n represents the number of Cu atoms in pure copper and CunV clusters
The results show that V atom in low energy CunV clusters tend to occupy the position with the maximum coordination number and changes the geometry of the 3D host clusters
Summary
0.63 0.83a 0.62 0.72 0.81 0.83 0.93 gold cluster doped with V can bind a high number of oxygen molecules over pure gold cluster and is an improved novel catalyst for CO oxidation[51]. As it is known, Cu and Au have a similar electronic configurations nd10(n + 1)s1. The copper clusters doped with V should be a potential catalyst for the oxidation of CO. Some experiments which are used to shed light on the structures of clusters must rely on theoretical calculations of geometries of possible low lying isomers. It is wished that this work would be helpful to understand the influence of material structure on its properties and could provide practical guidelines for coming experimental research
Sign-in/Register to view highlights & summary 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.
