Performance of Numerical Basis Set DFT for Aluminum Clusters

Abstract

We have investigated and compared the ability of numerical and Gaussian-type basis sets combined with density functional theory (DFT) to accurately describe the geometries, binding energies, and electronic properties of aluminum clusters, Al12XHn (X = Al, Si; n = 0, 1, 2). DFT results are compared against high-level benchmark calculations and experimental data where available. Properties compared include geometries, binding energies, ionization potentials, electron affinities, and HOMO-LUMO gaps. Generally, the PBE functional with the double numerical basis set with polarization (DNP) performs very well against experiment and the analytical basis sets for considerably less computational expense.

Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study

“…For Al 7 cluster, the most stable adsorption mode of Hydrogen is adsorption of each Hydrogen atom bridging two Al atoms with Ms= 2 while adsorption of each Hydrogen atom in the hollow site (binding to three Al atoms) with Ms= 2 is only 0.09 eV less stable. Our results are in agreement with those reported in the literature[5,14,[18][19]. Another important feature of structures presented inFig.…”

“…Therefore, in theoretical study of clusters much attention should be paid to the study of heterometallic and binary clusters and their application in the catalytic reactions. It has been reported that the binding of hydrogen to Al clusters can be significantly improved via doping [3][4][5][6]. Henry et al [3,4] studied the dissociative chemisorption of molecular hydrogen on the charged and neutral Al 12 X (X=Al, Mg, Si) clusters using DFT method.…”

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

“…The fast-Fouriertransform mesh employed to evaluate some terms in the Hamiltonian is determined by a mesh cutoff 59 of 100 Ry. The accuracy obtained by these settings was tested in our previous works, 44 62 independently demonstrated that PBE calculations performed with a DZP numerical basis set agree with the results of coupled cluster with single and double excitations ͑CCSD͒ calculations for Al clusters. Here we have further checked the convergence of the results with respect to basis set size by reoptimizing some cluster sizes using up to eight basis functions per Al atom ͓a triple zeta plus two polarization functions or TZP2 ͑Ref.…”

Hydrogen migration dynamics in hydrated Al clusters: The Al17(−)·H2O system as an example

“…[40][41][42][43][44][45][46] It includes also a number of theoretical studies on the structural aspects of Al clusters, [47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64] and about their interaction [65][66][67][68][69][70][71][72] and reaction [73][74][75][76][77][78][79] with simple molecules.…”