Carbon Interstitial in the Diamond Lattice

Abstract

Linear-combination-of-atomic-orbitals -molecular-orbitals cluster calculations using the extended Huckel theory are carried out for the interstitial carbon in the diamond lattice. The results suggest that the interstitial configuration is not the tetrahedral or hexagonal site, as has been previously assumed, but is instead an "interstitialcy" configuration, i.e. , either a split-(100) interstitial (which our results favor) or a bond-centered interstitial. The predicted minimum-energy configuration changes with charge state, suggesting that the interstitial in the diamond lattice is a possible example of the Bourgoin mechanism of athermal migration of a defect in the presence of ionizing radiation.

Vibrational and Electronic Structure of Hydrogen‐Related Defects in Silicon Calculated by the Extended Hückel Theory

“…Table 1 furnishes a concise description of the four models dealt with in this paper. T30, B32, and 535 have been described in connection with earlier work on carbon interstitial in diamond [13]. The H38 cluster has the hexagonal site as its center, with a total of 38 silicon atoms in all.…”

“…The basic geometry and symmetry of diamond-type structures has been described in detail in a n earlier paper [13]. Table 1 furnishes a concise description of the four models dealt with in this paper.…”

Semi‐Empirical Calculations of the Configuration and Electronic Structure of Lithium‐Related Defects in Silicon

“…Also experimentally it has been shown that A1+*(3s) [16] and Na(3s) [17] occupy this site. Previous EHT studies had shown that this site was not a preferred defect configuration [13]. They predicted complicated configurations such as split interstitials.…”

Calculations on the properties of helium in silicon

“…1 a. As can be seen, these 120 MO levels can be divided into two bands, a valence and a conduction band. There are more levels in the valence band than in the conduction band because the energies for all the 40 dangling orbitals on the surface of the cluster are also in this band [17]. The remaining 80 levels are divided equally between valence and conduction bands.…”