33 citations · 153 across the 11 of their papers we have counts for
11 papers
Ab initio investigation of the groundstate, electronic, and optical properties of polyyne and cumulene prototypes
Carlo Motta, Marco Cazzaniga, Andrea Bordoni +1
We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by…
Structure and stability of the Si(331)-(12x1) surface reconstruction
Corsin Battaglia, Katalin Gaal-Nagy, Giovanni Onida +1
We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-princip…
Elementary structural building blocks encountered in silicon surface reconstructions
Corsin Battaglia, Katalin Gaal-Nagy, Claude Monney +5
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…
A new structural model for the Si(331)-(12x1) reconstruction
Corsin Battaglia, Katalin Gaal-Nagy, Claude Monney +5
A new structural model for the Si(331)-(12x1) reconstruction is proposed. Based on scanning tunneling microscopy images of unprecedented resolution, low-energy electron diffraction…
Ab-initio calculation of the vibrational modes of SiH4, H2SiO, Si10H16, and Si10H14O
Katalin Gaal-Nagy, Giulia Canevari, Giovanni Onida
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)…
Ab-initio calculation of phonon dispersion curves: accelerating q point convergence
Katalin Gaal-Nagy, Dieter Strauch
We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave ba…