“…Typically, in a range of structural studies using this approach, values in the range ~ 0.1 -0.3 have been found to be achievable. In general, it is easier to get a low Rfactor when the modulation functions have a high amplitude, but good agreement may also be achieved even with modulations comparably weak to those seen here [29].…”
Scanned-energy mode C 1s photoelectron diffraction has been used to investigate the local adsorption geometry of benzene on Si(001) at saturation coverage and room temperature. The results show that two different local bonding geometries coexist, namely the 'standard butterfly' (SB) and 'tilted bridge' (TB) forms, with a composition of 58 ± 29% of the SB species. Detailed structural parameter values are presented for both species including Si-C bond lengths. On the basis of published measurements of the rate of conversion of the SB to the TB form on this surface, we estimate that the timescale of our experiment is sufficient for achieving equilibrium, and in this case our results indicate that the difference in the Gibbs free energy of adsorption, G(TB) − G(SB), is in the range −0.023 to +0.049 eV. We suggest, however, that the relative concentration of the two species may also be influenced by a combination of steric effects influencing the kinetics, and a sensitivity of the adsorption energies of the adsorbed SB and TB forms to the nature of the surrounding benzene molecules.
“…Typically, in a range of structural studies using this approach, values in the range ~ 0.1 -0.3 have been found to be achievable. In general, it is easier to get a low Rfactor when the modulation functions have a high amplitude, but good agreement may also be achieved even with modulations comparably weak to those seen here [29].…”
Scanned-energy mode C 1s photoelectron diffraction has been used to investigate the local adsorption geometry of benzene on Si(001) at saturation coverage and room temperature. The results show that two different local bonding geometries coexist, namely the 'standard butterfly' (SB) and 'tilted bridge' (TB) forms, with a composition of 58 ± 29% of the SB species. Detailed structural parameter values are presented for both species including Si-C bond lengths. On the basis of published measurements of the rate of conversion of the SB to the TB form on this surface, we estimate that the timescale of our experiment is sufficient for achieving equilibrium, and in this case our results indicate that the difference in the Gibbs free energy of adsorption, G(TB) − G(SB), is in the range −0.023 to +0.049 eV. We suggest, however, that the relative concentration of the two species may also be influenced by a combination of steric effects influencing the kinetics, and a sensitivity of the adsorption energies of the adsorbed SB and TB forms to the nature of the surrounding benzene molecules.
“…Thus, the structure of the c( √ 3 × 5)rect-CO phase could be identified unambiguously, same as the structural model proposed previously ( Fig. 4 f) [7,32] .…”
“…The two states were attributed to CO molecules in singly-coordinated atop and two-fold-coordinated bridge sites on the surface. More recently, photoelectron diffraction experiments using 11 these chemically-shifted photoemission signals have confirmed this assignment and provided quantitative structural information for two different surface phases formed at different coverages [27,28].…”
The potential of photoelectron diffraction -exploiting the coherent interference of directly-emitted and elastically scattered components of the photoelectron wavefield emitted from a core level of a surface atom to obtain structural information -was first appreciated in the 1970s. The first demonstrations of the effect were published towards the end of that decade, but the method has now entered the mainstream armoury of surface structure determination. This short review has two objectives: First, to outline the way that the idea emerged and the way this evolved in my own collaboration with Neville Smith and his colleagues at Bell Labs in the early years: Second, to provide some insight into the current state-of-the art in application of (scanned-energy mode) photoelectron diffraction to address two key issue in quantitative surface structure determination, namely, complexity and precision. In this regard a particularly powerful aspect of photoelectron diffraction is its elemental and chemical-state specificity.
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