Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

Abstract

Photoelectron spectroscopic study of iron-pyrene cluster anions J. Chem. Phys. 135, 204301 (2011) Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search J. Chem. Phys. 135, 184305 (2011) Electron interaction with nitromethane embedded in helium droplets: Attachment and ionization measurements J. Chem. Phys. 135, 174504 (2011) Geometry optimization of bimetallic clusters using an efficient heuristic method J. Chem. Phys. 135, 164109 (2011) Solvation effects on angular distributions in H(NH3)n and NH2(NH3)n photodetachment: Role of solute electronic structure J. Chem. Phys. 135, 164301 (2011) Additional information on J. Chem. Phys. First-principles density-functional theory studies have reported open structures based on the formation of double simple-cubic (DSC) arrangements for Ru 13 , Rh 13 , Os 13 , and Ir 13 , which can be considered an unexpected result as those elements crystallize in compact bulk structures such as the face-centered cubic and hexagonal close-packed lattices. In this work, we investigated with the projected augmented wave method the dependence of the lowest-energy structure on the local and semilocal exchange-correlation (xc) energy functionals employed in density-functional theory. We found that the local-density approximation (LDA) and generalized-gradient formulations with different treatment of the electronic inhomogeneities (PBE, PBEsol, and AM05) confirm the DSC configuration as the lowest-energy structure for the studied TM 13 clusters. A good agreement in the relative total energies are obtained even for structures with small energy differences, e.g., 0.10 eV. The employed xc functionals yield the same total magnetic moment for a given structure, i.e., the differences in the bond lengths do not affect the moments, which can be attributed to the atomic character of those clusters. Thus, at least for those systems, the differences among the LDA, PBE, PBEsol, and AM05 functionals are not large enough to yield qualitatively different results.

Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections

“…[49][50][51][52][53][54] Thus, with the aim to improve our atomistic understanding and to obtain possible new pGMC using the all-electron FHI-aims implementation, we optimized about 60 atomic configurations for each TM 13 system, which includes well-known structures such as the doublesimple cubic (DSC), icosahedral (ICO) with I h symmetry, cuboctahedral (CUB) with O h symmetry, hexagonal bilayer (HBL) and buckled-biplanar (BBP) with C 3v symmetry. Furthermore, it in-3 Figure 1: Putative global minimum configurations (pGMC) for water, ethanol (gauche), Ni 13 , Pd 13 , Pt 13 , Cu 13 , Ag 13 , and Au 13 (two-dimensional pGMC structure -pGMC2D) clusters.…”

Photoelectron spectra and structure of the Mnn− anions (n = 2–16)

“…Special attention was paid by theoreticians to the neutral Mn 13 cluster which was found [32][33][34][35][36][37][38] to possess a slightly distorted icosahedral geometrical structure and a total spin magnetic moment of 3 µ B . Smaller neutral Mn n have also been the subject of a number of studies.…”

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

“…2 Several recent theoretical papers have recently been devoted to the computational study of clusters composed of 13 atoms in the whole range of the 3d-, 4d-, and 5d-metal series. [3][4][5][6][7][8] All these computations were performed using density functional theory (DFT) and effective core potentials with cores of different size.…”