Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

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.

Screening of transition metal doped copper clusters for CO2 activation

“…The obtained lowest energy structures for Cu 3 Sc and Cu 3 V are consistent with previous results. 93,94 All lowest energy Cu 3 X clusters have planar rhombus shapes. The frontier orbitals of the Cu 3 X clusters are consistent with the phenomenological shell model (PSM) 95,96 as each copper atom contributes 1 valence electron, while the transition metal dopants contribute 2 to 4 itinerant electrons, resulting in 1s 2 p 2-5 electronic structures.…”

Structural and electronic properties for Be-doped Ptn (n = 1–12) clusters obtained by DFT calculations

“…The second-order energy differences D 2 E, have been found comparable to the relative abundances determined in mass spectroscopy experiment, reflecting the relative stability of clusters. 37 From Fig. 2b, it is revealed three most stable clusters in this series, namely Pt 5 Be, Pt 7 Be and Pt 10 Be.…”

“…The second-order energy differences Δ 2 E , have been found comparable to the relative abundances determined in mass spectroscopy experiment, reflecting the relative stability of clusters. 37…”

Theoretical Study on the Aggregation of Copper Clusters on a Liquid Surface

“…As we know, copper is a non-magnetic material. Except for some special doped structures [36,37,38], the pure copper clusters do not exhibit any nontrivial magnetic moments. ADF and ATK programs had been used to study the magnetic properties of small Cun (n ≤ 10) clusters and no additional magnetic moments were found.…”