Density functional theory studies of submonolayer oxidized silicon structures on Pd(111) and Pt(111)

Investigation of submonolayer SiOX species formed from oxidation of silane on Pt(111)

“…The vibrational modes observed for oxidized silicon species on Pt(1 1 1) at higher Si coverages are largely consistent with computed modes from density functional theory (DFT) calculations of submonolayer Si-O structures on Pt(1 1 1) [41]. The formation of one of these structures, consisting of continuous stripes across the simulated Pt(1 1 1) surface, was found to be very thermodynamically favorable.…”

“…As discussed in the Section 3.1, it also appears that the Si:O ratio of remaining oxidized silicon species is somewhat less than 1:1, though there is significant error in this estimate. However, the greatly improved agreement for the SiO stripe model compared to several others [41] indicates that it may offer a reasonable first approximation of the type of adsorbate structure isolated experimentally.…”

Simulation of oxidized silicon stripe formation on Pd(111)

“…The most striking result of these experiments was the discovery of Si-O stripe structure. This result was confirmed by vibrational spectra measurements [2] and supported by density functional theory (DFT) calculations [3]. According to the DFT results, at low silicon coverage the SiO complex (Si atom with O atom in an "on-top" position) is initially formed.…”

“…Recently several papers [1][2][3] were published on room temperature decomposition of silane (SiH 4 ) on oxidized Pd and Pt(111) surfaces. Room temperature fits into a narrow temperature where silane already decomposes, but the temperature is insufficient for formation of various silicides.…”

“…Analyzing the DFT results [3] we managed to extract the main interactions responsible for the chain structure formation in SiO/Pd(111) system. This is possible if to compare the formation energies of various low-energy structures obtained from DFT calculations to the energies of these structures given by lattice-gas expansion of the energy.…”