First-principles investigation of location and electronic structure of adsorbed halogen atoms on semiconductor surfaces

Dev, B. N. ; Mishra, K. C. ; Gibson, W. M. ; Das, T. P. (1984) First-principles investigation of location and electronic structure of adsorbed halogen atoms on semiconductor surfaces Physical Review B, 29 (2). pp. 1101-1104. ISSN 0163-1829

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Official URL: http://prb.aps.org/abstract/PRB/v29/i2/p1101_1

Related URL: http://dx.doi.org/10.1103/PhysRevB.29.1101

Abstract

Self-consistent-field Hartree-Fock investigations have been carried out for clusters representative of chlorine atoms adsorbed on a silicon <111> surface and for the SiH3Cl molecule, leading to a Si-Cl distance of 2.07 Å for the chemisorbed system, close to the Si-Cl distance of 2.06 Å obtained for the molecule, in good agreement with results of recent surface-extended x-ray fine-structure measurements. The density-of-states curve obtained for the cluster satisfactorily reproduces the observed ultraviolet photoelectron spectral peaks.

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