Electronic structures of the oxygenated diamond (100) surfaces

Abstract

By means of first principles method on the basis of density functional theory (DFT), the equilibrium geometries and density of states (DOS) of the two oxygenated diamond (100) surfaces, bridging model and on-top model are calculated. The results indicate that there are no surface states located in the band gap of the bridging model of oxygenated diamond (100) surface, and the occupied surface states in the valence band are attributed to the non-bonded O 2p orbital, O 2p and C 2p bonding orbitals, and C 2p and H 1s bonding orbitals. By contrast, for the on-top model of oxygenated diamond (100) surface, the unoccupied surface states exist in the band gap, which originate from non-bonded C 2p and O 2p orbitals. In addition, the occupied surface states in the valence band are induced by non-bonded O 2p orbital and the C==O π bond.

A first‐principles investigation on interactions between various surface‐terminated diamond films

“…When the surface is covered by a monolayer of H atoms, the length of C─C bond increases dramatically to 1.61 Å, 0.23 Å longer than that of the clean surface. The results are quite consistent with those obtained in previous reports . It further confirms the accuracy of the diamond surface model constructed in our work.…”

“…For the O‐terminated diamond films, studies have shown that the splicing structure will transform into the bridging structure . At room temperature, the main configuration of the O‐terminated diamond films is the cyclic ether structure . The two common configurations of the NH 2 ‐terminated diamond films are the bridging structure and the splicing structure.…”

Synthesis of high quality type-Ib diamond crystals in carats grade

“…Though the method of CVD is used to grow gem-diamond crystals [7][8][9][10], the technology of synthesis is not perfect. Among these methods, the TGM under static high pressure is thought to be the most effective to grow large and good-quality diamond crystals of more than two millimeters (0.1 ct).…”

Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface

“…With the rapid improvement of computer power, the simulation by theoretical calculations may compensate for the limits of experimental studies. Actually, the theoretical studies of NH 3 , O 2 , CO and O adsorption on Ir, Al, Rh, Cu metal surfaces and non-metallic diamond surface have been extensively carried out [20][21][22][23][24][25] . The simulation method of theoretical calculations also becomes an indispensable method for studying the metal/solution interfacial structure [26,27] .…”