A Study of Sn_nAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations

Abstract

The atomic structures, stabilities, electronic structures, and magnetic moments of neutral and singly positively and negatively charged SnnAl (n = 1–10) clusters are calculated with B3LYP/SDD method in density functional theory. Detailed analyses are implemented to acquire the properties of SnnAl(0, ±1) clusters, such as relative stabilities, electronic properties, natural population analyses, and magnetic moments. The calculation results show that the ground‐state structures of Sn2Al, Sn7Al, and Sn8Al clusters are different from those of Sn3, Sn8, and Sn9 clusters, the variation trend of binding energies of Snn + 1 and SnnAl(0, ±1) coincides, and the small kinks are the same. It is found that the changing tendency of the vertical electron detachment energies (VDEs) of Snn + 1 and SnnAl(0, ±1) is almost consistent with that of the adiabatic electron affinities (AEAs), except Sn8Al. Furthermore, the adiabatic ionization potential energies (AIPs) of SnnAl and Snn + 1 clusters exhibit oscillatory behavior, but the variation trend of SnnAl is contrary to that of Snn + 1 from n = 1 to n = 7. The simulation results indicate that SnnAl− and SnnAl+ display a similarity in the magnetic moments, when n = 1, 3, 4, 5, 6, 7, and 9. The charges are transferred from Al to Sn in Sn1–4Al.

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSnn0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

“…The “substitution geometries” was the second approach, used to replace one Sn atom in the Sn n +1 compound with the Zr atom. The third approach that was executed selects the configurations that have already been published in the previous literature as supplements. − ,− For the second phase, these initial isomers were then further optimized at PBE0, B3LYP, , and CAM-B3LYP functionals, respectively, which provided reliable results. − Considering the high computational costs and accuracy, − we chose the triple-ζ LANL2TZ , basis set for the Zr atom, which is provided with a quasi-relativistic effective core potential, and the cc-pVTZ-PP , basis set for the Sn atom, which is provided with a relativistic effective core pseudopotential. Symmetry constraints were not presented during this process.…”

“…For instance, on the theoretical aspect, the ground-state structures of FeSn x ( x = 1–8) small clusters and their magnetic properties were investigated using the PBE scheme, from which it was concluded that the presence of the Fe impurity modifies the most stable geometries and the spin state of the free Sn clusters. The structural and electronic properties of TiSn x –/0/+ and AlSn x –/0/+ ( x = 1–10) small clusters were calculated using B3PW91 and B3LYP density functional theory, respectively. , The equilibrium geometries and electronic properties of TM x Sn y (TM = Fe, Co, Ni; x + y ≤ 5) clusters were investigated at the PBE level by Sosa-Hernández et al, − who reported that the most stable structures of these clusters prefer motifs with high coordination and differ from those of the pure clusters, and that all of the clusters exhibit a magnetic behavior independently of the TM concentration. The TMX 10 +/0/– (TM = Cu, Ag, Au; X = Ge, Sn, Pb) and the ZnSn x ( x = 1–12) clusters were studied using B3LYP and CCSD­(T) theory by Tai et al, − and it was found that the enhanced stability of CuX 10 ± , AuX 10 ± , ZnSn 10 , and ZnSn 12 magic clusters can be rationalized by the three-dimensional aromaticity.…”

A DFT study of structural, electrical, and thermodynamical properties of Sc, Ti, V doped ring Beryllium Oxide (BeO)n (n = 3–5) nanoclusters

“…In this work, to study different physicochemical properties of the targeted (BeO)n clusters, density functional theory (DFT) calculation has been used involving B3LYP hybrid functional with Becke's three-parameter exchange functional and Lee, Yang, and Parr's correlation functional 24 along with the LanL2DZ basis set 25 in the Gaussian 09 package 26 for associated accuracy in similar work. [27][28][29][30] For the optimization and simulation process, the maximum number of cycles has been chosen as 1000, which is considered enough to complete all those structures along with the quadratic convergence criteria for self-consistent field tolerance in the order of 10. 5,25 Initially, three ring-shaped BeO nanoclusters have been formed and then sequentially doped those clusters that are (BeO)n (n = 3-5) with Si, Ti, and V replacing Be O, and both atoms for comparative investigation of structural, electrical, and thermodynamical properties of pristine and doped clusters.…”