Recently, we reported a series of global minima whose structures consist carbon rings decorated with heavier group 14 elements. Interestingly, these feature planar tetracoordinate carbons (ptCs) and result from the replacement five or six protons (H+) cyclopentadienyl anion (C5H5−) pentalene dianion (C8H62−) by three four E2+ dications (E = Si–Pb), respectively. The silicon derivatives are Si3C...

In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated b...

The structural evolution of planar Si clusters and the nucleation mechanism of silicene in the initial stages of silicene epitaxial growth on a Ag(111) surface are studied by using ab initio calculations and two-dimensional nucleation theory. The ground-state SiN clusters (1 ≤ N ≤ 25) on the Ag(111) surface are found to undergo a significant structural transition from non-hexagonal plane struct...

Radiation-induced defects in metal-oxide semiconductor (MOS) materials are a major problem for MOS devices exposed to high-energy radiation such as in space-based applications. Charge trapping at these defect sites degrades the current/voltage performance of MOS devices and ultimately leads to device failure. A physical understanding of the structure and formation mechanisms of these defects is...

The growth of Ge three-dimensional coherent clusters on Si~001! during gas source molecular-beam epitaxy and post-deposition anneals has been investigated using in situ elevated-temperature scanning tunneling microscopy. By monitoring the growth of individual so-called ‘‘hut’’ clusters, this technique allowed us to separate various factors that may affect the final size distribution of entire c...

Low area density Ge/Si(100) hut cluster ensembles are stable during days-long growth temperature anneals. Real-time scanning tunneling microscopy shows that all islands grow slowly at a decreasing rate throughout the anneal. Island growth depletes the Ge supersaturation that, in turn, reduces the island growth rate. A mean-field facet nucleation and growth model quantitatively predicts the obse...

Nanostructures of Au and Si as well as Au-Si hybrid structures are topics of great current interest from both scientific and technological points of view. Recent discovery of Au clusters having fullerene-like geometries and the possibility of endohedral complexes with Si atoms inside the Au cage opens new possibilities for designing Au-Si nanostructures. Using ab initio simulated annealing meth...