CASSCF and MRMP2 investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2 × 1 surface

Why Could the Nature of Surface Facets Lead to Differences in the Activity and Stability of Cu2O-Based Electrocatalytic Sensors?

“…The calculations indicate that the glucose interaction energy on the surface of Cu 2 O is significantly higher for the cubes than for the octahedrons, corresponding to 2.1 and 0.7 eV, respectively. Under the experimental conditions, the adsorbent and the surface exhibit relaxation/reconstruction. , However, the results of the present DFT calculations are in agreement with the overall trends observed in previous studies reporting adsorption energies on reconstructed Cu 2 O supercell models in the presence and absence of defects. − More details on the DFT calculations used throughout this work are found in the Supporting Information. The stronger interaction indicates that the adsorption of glucose molecules is more favorable on {100} than on {111} surfaces (crystal planes with higher surface energy). , Moreover, the energy values reported in this work can be seen as a lower bound to the adsorption energies, since the presence of defects or relaxation would increase these values.…”

Adsorption and dynamics of group IV, V atoms and molecular oxygen on semiconductor group IV (0 0 1) surfaces

“…There are numerous examples of using quantum chemistry (multi-reference) methods with cluster models of the surface reactions: C(0 0 1) [54,55], Si(0 0 1) [56], H 2 O/Si(0 0 1) [57], O/Si(0 0 1) [58,59], organic molecules on Si(0 0 1) [60][61][62][63][64][65], Al/Si(0 0 1) [66], Ga/Si(0 0 1) [67], Bi/Si(0 0 1) [47], Ge/ Ge(0 0 1) [47] and SiC(0 0 1) [48]. As was discussed in [54,[66][67][68], the correct bulk surrounding is essential to describe the interaction between adatoms and the surface. Though, the level of theoretical approximations needed to describe the reactions should meet the calculation expenses, it is very important to select the most adequate computational approach.…”