Oxidative etching mechanism of the diamond (100) surface

Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces

“…Aside from these two mentioned molecules, diamond can also interact with oxygen molecules. Morikawa and colleagues have demonstrated that oxygen molecules could easily react with the C(100) surface and significantly narrow the bandgap of the materials [38]. As illustrated in the study, the reaction with oxygen dramatically alters the morphology of the surface.…”

“…For example, the order of the molecular adsorption energy (O2 > H2O > H2) and dissociative adsorption energy (O2>H2>H2O) are preserved. Previous studies indicated that the combination of GGA-PBE and D2 could provide the best compromise for accuracy and computational cost [38]. Therefore, the functional has been adapted by a number of publications to study the diamond-related materials [52][53][54].…”

“…G. Levita et al showed that the dissociation of water and hydrogen on a diamond C(111)-Pandey surface requires high energy barriers (1.51 and 2.33 eV, respectively), suggesting that the dissociative reactions occur at low kinetic rates [41]. In addition, the chemical reaction of oxygen with diamond (100) surface starting from the adsorption of gas-phase O2 up to the desorption of CO and etching of the surface has been studied by Morikawa et al [38]. To our knowledge, however, there is still no comprehensive study that compares the adsorption and dissociation of the three molecules on the most stable diamond surfaces.…”

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

“…The DFT calculations were performed using the STATE package, 28,29 which has been successfully used to study the interaction between molecules and metal surfaces, [30][31][32][33] including NO on Cu(110) 34 and Cu(111). 35 Electron-ion interactions were described by using the ultrasoft pseudopotentials.…”

Atomic Imaging of Interface Defects in an Insulating Film on Diamond

“…We also performed density functional theory (DFT) calculations with generalized gradient exchange-correlation functional and semiempirical van der Waals correction to verify the stability of the 3D atomic arrangement suggested by the photoelectron holography. Hydrogen-terminated diamond surface (C(100):H) is modeled by dimerizing and terminating the top and bottom carbon layers with hydrogen to conform to the 2 × 1 reconstruction reported in earlier experimental and theoretical works. − From this structure, a model of C(100):Al 2 O 3 interface has been constructed by replacing two adjacent hydrogen atoms on the top layer by two oxygen atoms of the Al 2 O 3 representative unit. This crystalline representation is necessary since we are using periodic boundary condition in our calculations.…”