L. Tsetseris

Learn More
Given that H(2)O dissolves minimally in quartz, the mechanism for the ubiquitous dissolution of H(2)O in silica glasses has been a long-standing puzzle. We report first-principles calculations in prototype silica glass networks and identify the ring topologies that allow the exothermic dissolution of H(2)O as geminate Si-O-H groups. The topological(More)
A key element of functionalizing nanocrystals with organic molecules is the nontemplated selective adsorption of different molecules on different facets. Here we report scanning-tunneling-microscopy images of perylene-3,4,9,10-tetracarboxylic-dianhydride and 2,5-dimethyl-N,N'-dicyanoquinonediimine on silver, demonstrating selective adsorption on different(More)
We used density functional theory calculations to probe the chemical reactivity of graphene and single-wall carbon nanotubes (CNTs) toward the small molecules O(2), H(2), N(2), C(2)H(2), CO, and CO(2). We found that there is a threshold CNT size below which C(2)H(2) and CO, typical feedstock precursors for CNT growth, become trapped in decorated(More)
Transition-metal nitrides (TMN) have exceptional stability, which underlies their use in various applications. Here, we study the role of N point defects on the stability of prototype TMNs using first-principles calculations. We find that distinct regimes for TMN changes relate to specific atomic-scale mechanisms, namely, diffusion of N interstitials(More)
In the quest for the construction of silicene, the silicon analogue of graphene, recent experimental studies have identified a number of distinct ultrathin Si over-layer structures on a Ag(111) surface. Here we use first-principles calculations to probe associated atomic-scale mechanisms that can give rise to this rich behavior of Si wetting layers. We(More)
The mechanical elongation of a finite gold nanowire has been studied by molecular dynamics simulations using different semiempirical potentials for transition metals. These potentials have been widely used to study the mechanical properties of finite metal clusters. Combining with density functional theory calculations along several atomic-configuration(More)
We investigate the feasibility of using CdTe nanotetrapods as circuit elements using models and simulation at multiple scales. Technology computer-aided design tools are used to simulate the electrical behavior for both metal-semiconductor field-effect transistors and junction field-effect transistors. Our results show that by varying the doping(More)
Germanane (GeH) and silicane (SiH) are the fully hydrogenated forms of germanene and silicene, the Ge- and Si-analogues of graphene. Here we use density-functional theory calculations to probe the properties of GeH and SiH sheets and their dependence on applied uni-axial compression. We find that GeH polymorphs with distinct hydrogen arrangements have(More)