Study on the geometric structure and stability of AlnMgn (n = 2–12) clusters using density functional theory

Abstract

In this study, density functional theory was used to investigate the AlnMgn (n = 2–12) clusters on a microscopic scale. The stable structure of clusters was determined and used as the interaction energies parameter in Wilson equation to deepen the activity prediction of the Wilson equation. The properties of Mg2 and Al2 dimers calculated by using ab initio molecular dynamics were compared with experimental data to verify the reliability of the method. By characterizing the cluster structure, the average binding energy, fragmentation energy, second–order energy difference, vertical ionization potential, vertical electron affinity, chemical hardness, HOMO–LUMO gaps, and distribution of the Al–Mg clusters were determined. With an increase in the cluster size, the symmetry of the Al–Mg clusters decreased, and Al atoms gradually gathered at the center of the cluster, whereas Mg atoms were distributed on the surface of the cluster, which tended to combine with Al atoms. Clusters with even numbers were generally more stable than the adjacent odd–numbered clusters. In particular, the thermodynamic stability of the Al4Mg4 cluster was prominent and was considered as an ideal object to calculate the interaction energies in the activity prediction of Al–Mg alloys.

A DFT Study of AlnTin (n = 2–12) Alloy Clusters

“…The relative stability of Al n Ti n ( n = 2–12) clusters are discussed, and the average binding energy ( E b ), fragmentation energy (Δ E ), and second‐order differential energy (Δ 2 E ) are calculated by the following formula. [ 27,30 ] …”

“…During the dynamics simulation, the exchange–correlation energy was approximated by generalized gradient approximation (GGA) and Perdew‐Burke‐Ernzerhof (PBE) functional, which calculated the electrostatic, exchange, and induced interaction energies well, [ 23,24 ] and GGA–PBE functional was used to explore the structure and properties of alloy clusters in many studies on clusters. [ 25–27 ] The system was set to canonical ensemble (NVT) system, the temperature was 300 K, the time step was set to 1 fs, and the total simulation time was 100 ps. In the process of geometry optimization and properties calculation, GGA–BLYP functional was used to approximate the exchange correlation energy.…”

“…The relative stability of Al n Ti n (n ¼ 2-12) clusters are discussed, and the average binding energy (E b ), fragmentation energy (ΔE), and second-order differential energy (Δ 2 E) are calculated by the following formula. [27,30] E b ¼ ½nEðAlÞ þ nEðTiÞ À EðAl n Ti n Þ=2n…”

Structure, stability and electronic properties of zirconium nitride nanoclusters

“…Compared to the homo-atomic systems, the study of heterogeneous clusters is relatively less. However, in recent years, progress in this field is also noticed [51][52][53][54][55][56][57][58]. Among the metal nitrides, few theoretical reports are found studying titanium nitride and tantalum nitride clusters [59][60][61][62][63].…”