A density-functional study of nickel/aluminum microclusters

A computational study of diatomic NiAl is reported. Molecular properties evaluated include the equilibrium bond length (r e ), equilibrium stretching frequency (x e ), doublet-quartet energy splitting, and nickel-aluminum bond strength. Several interesting conclusions have resulted from this research. First, convergence in calculated properties is smoother with recently reported correlation consistent basis sets than earlier basis sets for Ni and Al. Second, with the exception of bond strength, basis set limit properties extrapolated using correlation basis sets are in agreement with reported data. Third, this research suggests that caution may be needed with regard to the use of DFT for developing interatomic potentials for larger scale simulations. For example, B97-1 showed better agreement with reported r e for 2 NiAl than B3LYP. However, the situation was reversed for the calculation of x e . With respect to bond strength, the situation is unclear due to the scatter among experiment and calculations.

“…The calculated r e (NiAl) ¼ 2.39 Å is different from previous reports [6,[9][10][11]. The calculated x e ¼ 294 cm À1 is similar to Oymak and Erkoç [6].…”

contrasting

confidence: 79%

contrasting

confidence: 58%

mentioning

confidence: 87%

mentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

A first‐principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants

Cundari

Janardan

Olatunji-Ojo

et al. 2011

A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters

Venkataramanan

Suvitha

Mizuseki

et al. 2013

The structure, stability, adsorption, and dissociation of H 2 on nickel clusters doped with late transition metals were investigated using density functional theory with the BP86 functional. Molecular hydrogen physisorption occurred at a vertex atom with a low coordination number. Charge transfer between clusters and the H 2 molecule stabilized the physisorption. The chemisorption of H 2 occurred at the bridge sites, without any structural or spin change of the clusters. Among the pentamer clusters, Cd, Zn, and Au had the lowest chemisorption energies, while Ir and Pt had higher chemisorption energies for hydrogen. The computed reaction energies and activation barriers for the dissociation mechanism showed that dopants such as Rh, Pd, Pt, and Au have endothermic reaction energies and low activation barriers. This facilitates the reversible adsorption/dissociation of the H 2 molecule on these metal-doped clusters. The dopant atoms play a major role in modulating the physisorption, chemisorption, and dissociation mechanism of H 2 on nickel clusters.

The generation of ground‐state structures and electronic properties of ternary Al_kTi_lNi_m clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

Koh

Yoon

Lim

et al. 2018

Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4, are investigated. These clusters are generated and studied by performing a two‐stage density functional theory (DFT) calculations using the Slater, Vosko, Wilks, and Nusair (SVWN) and Becke three‐parameter, Lee‐Yang‐Parr (B3LYP) functional exchange correlations. In the first stage, an unbiased global search algorithm coupled with a DFT code with a light exchange‐correlation and smaller basis sets are used to generate the lowest energy cluster structures. It is then followed by further optimization using another round of DFT calculation with heavy exchanged correlations and large basis set. Electronic properties of the structures obtained via the two‐stage procedure are then studied via DFT calculations. The results are illustrated in the form of ternary diagram. Our DFT calculations find that the stability of the cluster increases with the increase in the number of nickel atoms inside the clusters. Our findings provide new insight into the ternary metallic cluster through the structure, stability, chemical order, and electronic properties studies.