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

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

“…The present DFT study is partly motivated by previous experimental studies of this chemistry, in which the formation of oxidized silicon species on the surface was evident [7][8][9][10]. Although surface intermediates formed during the oxidation were tracked with high resolution electron energy loss spectroscopy (HREELS), identification of the intermediates was difficult because of the absence of previously studied analogues.…”

“…We have previously conducted experimental studies of the thermal chemistry of submonolayer coverages of Si and O on Pd(1 1 1) and Pt(1 1 1) under ultrahigh vacuum (UHV) conditions [9,10]. On Pd(1 1 1) oxidation of surface Si to an intermediate oxidation state was observed at low temperatures.…”

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.…”

“…Silane decomposition is modelled by random Si and H 2 deposition on the lattice initially populated by oxygen atoms. We maintained the experimental conditions [2] assuming that all constituents, Si, O, and H 2 , diffuse over fcc sites of the hexagonal lattice, and O and Si coverages (population of fcc sites) are c O = 0.25 and c Si = 0.1-0.25. Though hydrogen is also mostly located at fcc sites, it often occupies other positions and even dissolutes to subsurface [9,10].…”

“…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.…”