Abstract
A theoretical investigation of the chemical vapor deposition (CVD) growth on clean diamond C(110) surfaces from carbon dimer precursors shows that isolated deposited C2 dimers appear stable at room temperature, but a second carbon dimer subsequently chemisorbed in close vicinity to the first can adopt one of 19 local energy minima, five of which require barriers � 0.5 eV to reach the global minimum and, thus, constitute stabilized defects. Three chemisorbed C2 dimers can adopt one of 35 local minimum energy structures, 10 of which are stable defects located in deep potential energy wells. The number of potential defects increases with the number of deposited carbon dimers, which suggests an isolated rather than clustered growth mechanism in CVD on bare diamond C(110). These results also provide information regarding outcomes of the misplacement of a carbon dimer and establish constraints on the required dimerplacement positional precision that would be needed to avoid the formation of stable defects during diamond surface growth.
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