Surface relaxation and reconstruction in diamond-like crystals |
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| Authors: | Vincenzo Barone Francesco Lelj Nino Russo Giancarlo Abbate |
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| Affiliation: | Dipartimento di Chimica, Sezione di Metodologie Chimico-Fisiche, Universita'' di Napoli Via Mezzocannone, 4 I-80134 Napoli, Italy;Dipartmimento di Chimica, Universita'' della Calabria, I-87030 Arcavacata di Rende (CS, Italy;Istituto di Fisica Sperimentale, Universita'' di Napoli, Pad. 20 Mostra d''oltremare, I-80125 Napoli, Italy |
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| Abstract: | The MNDO semiempirical method has been used to study the structure of the (111) surface of diamond-like crystals employing two model clusters. Numerical results are in agreement with previous computations for the small X4H9 clusters and become very similar to experimental data when employing the larger X9H15 clusters. These latter clusters allow also the study of surface reconstruction. Our results suggest that the Haneman model of 2 × 1 reconstruction could be equally valid for silicon and diamond, but in the latter case the difference in vertical shifts is too small to be experimentally observed. |
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| Keywords: | Author to whom correspondence should be addressed. |
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