Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

Abstract

A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable SinH (n=3–10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered.

Study of geometries and electronic properties of AgSin clusters using DFT/TB

“…To check the validity of our methodology, we first performed calculations on pure silicon clusters Si n (n = 2-20) and hydrogenated silicon clusters Si n H m (n: 1-8; m: 1-3) obtaining results in agreement with previous publications [24,25]. It is worthwhile to stress that for each case studied by other authors, we reobtained all structures without any need to guide the search.…”

A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)

“…The Fukui function has been calculated in a frozen orbital approximation as the square of the highest occupied molecular orbital (HOMO) [36] and used as it was shown in Ref. [37][38][39]. The main characteristics of the ELF have been recently reviewed [40].…”

A Fukui function‐guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters

“…However, the main deficiency is that the biased strategy, in some cases, does not allow identifying the GM structure and/or some low-lying isomers. In a previous work, [31] we used the Fukui function to predict the most stable structures of small silicon monohydrides (Si n H). Among the conclusions of that work, two of them are important for our …”

“…These descriptors have been applied to study chemical reactivity at different degrees: extensively in organic chemistry, [27] moderately in inorganic chemistry, [28,29] and poorly in solid-state surfaces [30] and clusters. [31][32][33][34] With regard to this last case, we have assessed the "maximum matching" criteria [33] between electron donor and electron acceptor Fukui functions to assemble pairs of small silicon clusters [33] (Si 2 -Si 6 ). Surprisingly, this strategy delivered, after geometry optimization (using density functional methods), the most stable isomers for these studied cases.…”