The surface states of different diamond surfaces are studied using total and partial density of
states (DOS) curves, and are related qualitatively to the reactivity of these surfaces, which …

The reactivity of nonterminated diamond low-index surfaces has been evaluated using
density functional theory (DFT). The intrinsic electronic structures of the topmost carbon …

Many metal and metal oxide terminations have resulted in imparting negative electron
affinity (NEA) to various diamond surfaces, especially diamond (100), and lowering the …

Many experiments and semiempirical calculations on the diamond (001) surfaces have
been achieved to determine the 2x 1 reconstructed structure. However, ab initio calculations …

Within the framework of density-functional theory in local-density approximation (DFT-LDA)
we perform first-principles calculations for the atomic and electronic structure of diamond …

The study of the energetics of the accepted intradimer diamond growth mechanism over
(100) diamond surface is presented. The calculations were made in a density functional …

The effect of B doping on the surface (111) reactivity has, in the present study, been
investigated for various surface terminations, H, OH, Oon-top, and F. This type of surface …

Ab initio density functional theory (DFT) was employed to study reconstructions of diamond
(100) surfaces in the presence of hydrogen, oxygen and hydroxyl. Clean and (2× 1): 1H …

Diamond surface susceptibility toward the degree and type of termination and reconstruction
has been investigated theoretically by using density functional theory methods. The …

Quantum ab initio calculations and quantum semiempirical molecular-dynamics simulations
were employed to study reconstructions of (100) diamond surfaces in the presence of …