H2O on Si(0 0 1): surface optical anisotropy from first-principles calculations

Ab initio surface reaction energetics of H2X (X=O or S) on Si(001)-(2×1)

“…1. Key structural parameters are presented in Table 1, where these are also compared with other works [1,[11][12][13]. In agreement with other works, we find that the adsorption of both the H 2 S and H 2 O molecules enlarges the original surface dimer length by approximately 4%, and that the dimer tilt is completely removed upon the partially dissociated molecular adsorption.…”

“…Using a simple argument based on the Arrhenius equation with a reasonable Table 1 Calculated values of the key structural parameters shown in Fig. 1 For comparison, also shown in parentheses are the results from other works: Slab-1 Ç akmak and Srivastava [1], 2 Seino and Schmidt [13], 3 Konečný and Doren [12] and 4 Cho et al [11].…”

“…The intrinsic tunnelling rate, k 0 tunn , is obtained using the vibrational frequency of the proton determined from the curvature, in parabolic form, of the en- Table 2 Calculated values of the key structural parameters shown in Fig. 2 For comparison, also shown in parentheses are the results from other works: Slab-1 Seino and Schmidt [13], 2 experimental (as quoted in [13]) and 3 Cho et al [11]; Cluster- 4 Konečný and Doren [12].…”

Conformation-selective adsorption of 2,3-butanediol on Si(001)

“…The energy barrier of the latter reaction renders the hydrogen dissociation more likely at room temperature. A similar reaction is found for water adsorbed on Si(0 0 1) [15][16][17].…”

Calculation of reflectance anisotropy for semiconductor surface exploration

“…RAS calculations on the IPA level of theory gave indications for the atomic structures of steps on Si(111) [38] and Si(001) surfaces [39] and allowed for the verification of structural models proposed for In nano-wires on Si(111) [40]. More recently, they were used to explore the adsorption of organic molecules [41][42][43] or water on semiconductor surfaces [44], the long-standing problem of Si(001) surface oxidation [6,45,46] as well as compound semiconductor surfaces in gas-phase epitaxy conditions [47,48].…”