Katalin Gaál-Nagy

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A new structural model for the Si(331)-(12x1) surface reconstruction is proposed. Based on scanning tunneling microscopy images of unprecedented resolution, low-energy electron diffraction data, and first-principles total-energy calculations, we demonstrate that the reconstructed Si(331) surface shares the same elementary building blocks as the(More)
We have studied the normal modes of hydrogenated and oxidized silicon nanocrystals, namely SiH4 (silan), H2SiO (silanon), Si10H16 and Si10H14O. The small clusters (SiH4 and H2SiO) have been used for convergence tests and their bondlengths and frequencies have been compared with experimental and theoretical reference data. For the large clusters (Si10H16 and(More)
Total energy calculations within the Density Functional Theory have been carried out in order to investigate the structural, electronic, and optical properties of un-doped and doped silicon nanostructures of different size and different surface terminations. In particular the effects induced by the creation of an electron-hole pair on the properties of(More)
We recently proposed a structural model for the Si!331"-!12!1" surface reconstruction containing silicon pentamers and adatoms as elementary structural building blocks. Using first-principles density functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest-energy configuration. We also present a(More)
Using angle-resolved photoelectron spectroscopy we investigate the electronic valence band structure of the Si(331)-(12 × 1) surface reconstruction for which we recently proposed a structural model containing silicon pentamers as elementary structural building blocks. We find that this surface, reported to be metallic in a previous study, shows a clear band(More)
Using angle-resolved photoelectron spectroscopy we investigate the electronic valence band structure of the Si(331)-(12× 1) surface reconstruction for which we recently proposed a structural model containing silicon pentamers as elementary structural building blocks. We find that this surface, reported to be metallic in a previous study, shows a clear band(More)
Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their(More)
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