Acetylene adsorption on silicon (100)-(4×2) revisited

A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

“…82 In contrast, the bonding analysis terms show notable differences. As was seen for the molecular case of ethane above, the pEDA exhibits numerically smaller values for all analysis terms compared to the EDA.…”

“…This enabled us to test the capabilities of the pEDA to include spin polarization in unrestricted fragments. This system has been much investigated before experimentally 81 as well as computationally 82 and is a prototype system for surface functionalization of semiconductors. Similar to the previous system, we compared the pEDA results for the periodic system (Figure 4(a)) to EDA results on a cluster model (Si 15 H 16 , Figure 4(b)) and pEDA results for the same cluster ( Table V).…”

Modeling of 1,4-cyclohexadiene adsorption thermodynamics on Si(001)-2 × 1 surface

“…A study of thermodynamics and kinetics of simple hydrocarbon adsorption on Si(001)-2 × 1 is the most important step in the initial growth stage of the organic film on semiconductor surfaces [1,5,6]. In early studies, it was shown that saturated hydrocarbons do not chemically interact with Si(001)-2 × 1 surface.…”

“…Therefore, the adsorption monolayer of simple saturated hydrocarbons on Si(001)-2 × 1 has low thermal stability and, consequently, is not interesting from the practical point of view. On the other hand, the main result of the recent studies is the finding that a hydrocarbon molecule containing several unsaturated bonds can have several adsorption configurations differing in the number of di-σ bonds formed between the adsorbed molecules and the silicon surface [5,[8][9][10][11][12]. Based on the results of the DFT calculations a stable π-precursor was supposed to be formed due to the interaction between an unsaturated hydrocarbon molecule and a silicon atom (three-membered π-complex precursor) [13].…”

“…Later, these π-precursors were observed experimentally [14]. The available experimental data [9][10][11][12][15][16][17][18][19] are ambiguous and, therefore, most of the theoretical works are focused on the quantum-chemical calculations of binding energies for the different adsorption configurations [5,[19][20][21][22][23][24].…”