Study of the size-dependent properties of Sc_nAl (n= 1–14) clusters by density-functional theory

Abstract

The geometries, stabilities, and electronic and magnetic properties of Sc(n)Al (n = 1-14) clusters with different spin configurations have been investigated systematically within the framework of the gradient-corrected density-functional theory. Our resulting geometries show that the aluminum atom remains on the surface of clusters with n<9, while it takes up the center of Sc-cage clusters with n≥9. Besides, the doping of Al improves the stability of the host clusters. Maximum peaks are observed for Sc(n)Al clusters at n = 3, 6, 10 and 12 with the size dependent on the second-order energy differences and fragmentation energies, implying that these clusters are relatively more stable. For all the Sc(n)Al clusters studied, we find the charge transfer from Sc to Al sites and the coexistence of ionic and covalent bonding characteristics. The doping of the Al atom induces the magnetic moments of the host clusters decrease except for n = 8 and 14 and the total magnetic moments are quenched at n = 5, 7, 9 and 11.

Density Functional Study on the Structural, Electronic, and Magnetic Properties of 3d Transition-Metal-Doped Au5Clusters

“…During the last few decades, the binary clusters have attracted considerable attention of a wide range of researchers. − Theoretical and experimental studies have demonstrated that the nature of the cluster can be altered significantly with the addition of a single impurity atom. , − Doping of gold clusters with an impurity atom has been actively sought to tailor the desired structural, electronic, catalytic, and magnetic properties for potential applications in nanotechnology, microelectronics, solid-state chemistry, and materials science. − For example, Zhang et al proved that doping with different 3p impurity atoms (Al, Si, P, S, and Cl) can strongly influence the structure, stability, electronic property, and growth pattern of gold clusters, which is very distinct from the case of 3d transition-metal-doped Au n clusters . Kumar et al carried out ab initio calculations on Gd-doped gold clusters and found a magic cage cluster Gd@Au 15 that has the attractive features of a large highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap and a great magnetic moment that could make it useful for both phototherapies of cancer cells as well as bioimaging .…”

A Systematic Study of Structures, Stability, and Electronic Properties of alloy clusters AlBen (n = 1–12): Comparison with Pure Beryllium Clusters

“…The comparison between AlBe n and other Al-doped clusters shows how the relative size of impurity atom affects the structural evolution of the whole system. For example, the impurity Al atom always occupies an external position of the host clusters in AlBe n and AlB n [40] until n = 12, while it gets trapped in the host cage from n = 6 onwards in AlLi n [41] and AlNa n , [42,43] and fromn = 9 onwards in the AlTi n , [44] AlSc n , [45] AlPb n , [46] and AlY n [47] clusters. These structural distinctions can be related to the size difference of the dopant atom versus the host atom.…”

Quantum-Chemical Design of Molecular Structures of Tetra-, Penta- and Hexanuclear Metal Clusters Containing Aluminum and 3d-Element Atoms

“…However, of no less interest are the (pd)heterobimetallic metal clusters that include atoms of different categories of metals, namely, pand d-elements, since theoretically it can be expected that they will demonstrate such new properties that are not inherent to metal clusters containing metal atoms of only one category. These metal clusters, however, were considered in a much smaller number of works, in particular, in [51][52][53][54][55][56][57][58][59][60][61][62][63].Heterometallic metal clusters containing the atoms of those metals that are important in various fields of science and technology, namely aluminum and 3d elements (M), are very interesting objects from both a purely academic and practical points of view in this field. Some of them, in particular, Sc n Al, Y n Al, and Al n Ti, were considered in [58][59][60][61][62][63].…”

“…However, of no less interest are the (pd)heterobimetallic metal clusters that include atoms of different categories of metals, namely, pand d-elements, since theoretically it can be expected that they will demonstrate such new properties that are not inherent to metal clusters containing metal atoms of only one category. These metal clusters, however, were considered in a much smaller number of works, in particular, in [51][52][53][54][55][56][57][58][59][60][61][62][63].…”

“…Heterometallic metal clusters containing the atoms of those metals that are important in various fields of science and technology, namely aluminum and 3d elements (M), are very interesting objects from both a purely academic and practical points of view in this field. Some of them, in particular, Sc n Al, Y n Al, and Al n Ti, were considered in [58][59][60][61][62][63]. Such metal clusters, however, contain only two types of chemical bonds, namely either M-M and Al-M, or Al-M and Al-Al.…”