Stability, Electronic and Magnetic Properties of Mn-Doped Copper Clusters: A Meta-GGA Functional Investigation

Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M = Cu, Ag, Au, and n = 2–20) by DFT Calculations

“…For instance, the first 3D configuration of VCu n appears at n equal to 6 in form of a pentagonal bipyramid, 25 while the structural transition of MnCu n clusters was even found at n equal to 4 in the form of a distorted triangular bipyramid. 24 The 2D−3D transition for VAg n is predicted to occur at n equal to 5, which is obviously smaller than that of the pure species. 26 VAu n + cations experience a more complex structural transition.…”

“…In the second approach, the stable geometrical structures of CrM n –1 clusters were first optimized and then one more M atom was manually added to the low-lying isomers of the previous cluster size in all plausible positions to create input structures. Other energetically stable isomers of transition-metal-doped coinage metal clusters, which have been previously reported, ,,− also served as reference input. We also considered all possible spin multiplicities for each geometry to ensure the robustness of the ground-state search.…”

“…For example, the Au and Cu clusters were shown to dependently serve as either ferromagnetic or ferrimagnetic hosts to the Mn dopant's localized states. 23,24 The substitution of a V atom for a Cu atom in Cu clusters alters the odd−even oscillations of the host stability and magnetism in a different manner to that for a V atom in Au clusters. 25,26 The magnetic dopant thus interacts differently depending not only on the number of host valence electrons but also on the chemical properties of the host elements.…”

“…A high relative dissociation energy as well as remarkably high abundance in the mass spectrum of ScCu 16 + indicates its high stability in accordance with the predicted full occupation of the 1S 2 1P 6 1D 10 shell configuration. − Although Cu, Ag, and Au are all noble metals, the hybridization between their s–d valence electrons can differently affect the properties of doped species. For example, the Au and Cu clusters were shown to dependently serve as either ferromagnetic or ferrimagnetic hosts to the Mn dopant’s localized states. , The substitution of a V atom for a Cu atom in Cu clusters alters the odd–even oscillations of the host stability and magnetism in a different manner to that for a V atom in Au clusters. , The magnetic dopant thus interacts differently depending not only on the number of host valence electrons but also on the chemical properties of the host elements …”

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.…”