Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu4M (M = Sc-Ni) Clusters

Abstract

The structural, electronic and magnetic properties of Cu4M (M = Sc-Ni) clusters have been studied by using density functional theory, together with an unbiased CALYPSO structure searching method. Geometry optimizations indicate that M atoms in the ground state Cu4M clusters favor the most highly coordinated position. The geometry of Cu4M clusters is similar to that of the Cu5 cluster. The infrared spectra, Raman spectra and photoelectron spectra are predicted and can be used to identify the ground state in the future. The relative stability and chemical activity are investigated by means of the averaged binding energy, dissociation energy and energy level gap. It is found that the dopant atoms except for Cr and Mn can enhance the stability of the host cluster. The chemical activity of all Cu4M clusters is lower than that of Cu5 cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu4M cluster mainly come from M atom and vary from 1 to 5 μB by substituting a Cu atom in Cu5 cluster with different transition-metal atoms.

On the Ground State Structures of Bimetallic Ni<em>_m</em>Cu<em>_n</em> (<em>m</em> + <em>n</em> &#x02264; 6) Clusters and Their Reactivity toward O₂

“…The authors demonstrated that the ground-state structures of Ni-doped Cun (n = 1-4) clusters are like those of pure Cu clusters. [18,19] In other studies, on Ni-doped Cun (n = 1-5) [20] and Ni-doped Cu4 clusters, [21] the results were like those reported by Ricardo-Chávez and Pastor. [18,19] In addition, the most stable structures, and electronic properties of Ni-doped Cun (n = 1-8) have been investigated, too, and the reported ground-state structures of Ni-doped Cun (n = 7 and 8) clusters differed from those of pure Cu clusters.…”

“…Finally, for the NiCu4 cluster, two isoenergetic isomers were found as the most stable structures. The first is a planar structure, which is identical to the most stable structure previously reported for this system, [18][19][20][21] whereas the second most stable structure has a trigonal-ipyramidal shape. Notably, in another study, this trigonal-bipyramidal structure was reported at only 0.03 eV above the ground-state structure.…”

Intelligent Structure Searching and Designs for Nanoclusters: Effective Units in Atomic Manufacturing

“…[153] Multicomponent metal and nonmetal clusters were also widely studied. [154][155][156][157][158][159][160][161][162][163][164][165][166][167][168][169][170][171] For example, Feng et al revealed the groundstate structure of BPt 4 S 4 n (n = 2-, 1-, 0) clusters having the planar structure by CALYPSO code (Figure 20d). [159]…”

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

“…Versatile functionalities of metal clusters have been demonstrated by modulating their compositions. Among all kinds of metal clusters, copper clusters have been intensively studied in the last decade, including the aggregation geometry, electronic structures, physical and chemical properties [6,7,8]. Recently, the conversion efficiency of methanol from carbon dioxide over size-selected Cu 4 clusters at low pressures has been investigated [9].…”