Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)]

Abstract

Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground state structure for certain Si clusters. For Si clusters with more than a dozen atoms the lowest ten isomers are close in energy and for some clusters entropic effects can change the energetic ordering of the configurations. Isotope pure configurations with rotational symmetry and symmetric configurations containing one additional isotope are disfavored by these effects. Comparisons with experiment are thus difficult since a mixture of configurations is to be expected at thermal equilibrium.

Theoretical study of isoelectronicSinMclusters (M=Sc−,TiTorres1, Fernández2, Balbás3 2007Phys. Rev. B1075631View full textAdd to dashboardCite

“…Similarly to the case of pure Si n clusters discussed by Hellmann and co-workers 13 and in previous works, [9][10][11]34 several isomers of doped Si n M clusters are found in a narrow energy interval. The determination of the ground state geometry is then a difficult task, and calculated properties which are not directly related to the total energy will be averaged with adequate weights in order to check against experimental determinations at finite temperature.…”

“…The determination of the ground state geometry is then a difficult task, and calculated properties which are not directly related to the total energy will be averaged with adequate weights in order to check against experimental determinations at finite temperature. 13 In Table I are given the average bond distances Si-M and Si-Si for several isomers of Si n M clusters. These distances are smaller for Si 16 M and Si 15 M clusters, and, for a given size n, the distance Si-M decreases smoothly from Si n Sc − to Si n Ti to Si n V + , following the same tendency as the metallic bond radius of the atomic impurities, namely 1.63, 1.45, and FIG.…”

“…Pure Si n clusters, as inferred from experimental measurements, [3][4][5][6] are prolate for n Ͻ 27 and became near spherical for n Ͼ 27, which has been corroborated by computational studies. 1,[7][8][9][10][11][12][13][14][15] On the other hand, the growth behavior of transition-metal-doped silicon clusters seems to follow a different pattern than pure Si clusters. There are several calculations of Si n M structures for various cluster sizes and impurity atoms or ions.…”

Crystal structure prediction using the minima hopping method

“…26 It has been successfully applied to various isolated systems such as Lennard-Jones and silicon clusters, [26][27][28] doped silicon fullerenes, 29 complex biological molecules 30 and large gold clusters. 31 The MH method has also been used in other applications, such as providing realistic atomic force microscopy (AFM) tips for AFM simulations.…”

First-principles predicted low-energy structures of NaSc(BH4)4

“…The reliability of this method was shown in many applications that were recently reported. [29][30][31][32][33][34][35][36][37][38] The super-cell approach implemented in Phonopy 39,40 was used to analyze the phonon frequency spectrum and investigate the dynamical stability of the structures examined. In this approach, the phonon frequencies were calculated from the dynamical matrix of which the force constants were evaluated in vasp.…”