Stability, reconstruction, and electronic properties of diamond (100) and (111) surfaces

Abstract

Results of scanning-tunneling-microscopy (STM) and molecular-dynamics (MD) annealing studies based on quantum-mechanically derived interatomic forces using a semiempirical density-functional approach are combined for analyzing diamond surface structures. Experimentally obtained STM images of diamond (100) and (111)faces on polycrystalline films reveal (1 X 1),(&3 X &3) R 30', and possible (2 X 1) structures. The (100) faces show stable (2 X 1) reconstruction with dimer formation. Surface structures with and without adsorbed hydrogen are determined and their stability is obtained by MD simulated annealing techniques. The bulklike and (&3X&3) 830 structures, as they are observed on grown (111) facets, are attributed to the two diff'erent single atomic (111)layers, which support growth mechanisms, in which the two alternating single atomic layers grow in turn and not simultaneously. The equilibrium surface modifications which have been realized are electronically characterized by investigating the local electronic density of states at selected surface atoms. This information is compared and related to the features seen in the STM images.

A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: Application to diamond

“…2͑a͒ and discussed above, or by the bonding of a radical hydrocarbon species into the surface ''trough'' created by two adjacent non-dimer-bonded surface diamond atoms. 25,40 This treatment of dimer bonding allows for the reconstruction and growth of ͕100͖ facets in accordance with experiments 41,42 and presently accepted theory, 10,14,16,18 and permits arbitrary dimer patterns and dimer domain structures.…”

“…While calculations of the energetics of surface states [9][10][11][12] can provide the kinetics of individual reaction events, and predictions of surface atomic [13][14][15][16] and electronic [17][18][19] structures are useful in determining the stability of surface atomic configurations, these techniques are inapplicable to the time and length scales required to study diamond film growth. One-dimensional growth models [20][21][22][23] have been useful for verifying proposed growth mechanisms.…”

Molecular Dynamics Simulations of the Sticking and Etch Behavior of Various Growth Species of (Ultra)Nanocrystalline Diamond Films

“…1). [23,24] These structural differences result in a different temperature-dependence of the surface mobility of the atoms, as can be seen in Table 2; when the substrate temperature rises from 800 K to 1100 K, the average root mean square displacement of the surface atoms from their Full Paper average {x,y} position at the diamond (100)2 Â 1 and (111)1 Â 1 surface increases by 13.7% and 60.2%, respectively. This significant gain of the {x,y} mobility of the diamond (111)1 Â 1 surface atoms upon increase of the temperature induces an increase of the probability that within the simulation time a sticked species will desorb again.…”

“…As a model of the reactive sites of the growing diamond surface, we constructed clean diamond (100)2 Â 1 and (111)1 Â 1 surfaces according to the geometry of the hydrogen-terminated diamond surfaces. [23,24] In Figure 1, schematic pictures of the diamond (100)2 Â 1 and (111)1 Â 1 surfaces can be found. The clean diamond (100) and (111) substrates contain 900 and 768 atoms, respectively.…”

Sensitivity of photoelectron energy loss spectroscopy to surface reconstruction of microcrystalline diamond films

“…Surface reconstruction of diamond films has been widely studied, both experimentally [20,21] and theoretically [22,23]. Some atomistic models have been proposed to take into account the incomplete removal of oxygen atoms along with the sp 3 to sp 2 carbon atom conversion.…”