4 citations · 4 across the 5 of their papers we have counts for
5 papers
Chemical interaction, space-charge layer and molecule charging energy for metal oxide / organic interfaces
José I. Martínez, Fernando Flores, José Ortega +3
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic elect…
Electron transport signature of H dissociation on atomic gold wires
Alexandre Zanchet, Anaís Dorta-Urra, Octavio Roncero +4
Non-equilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of H dissociation on a gold atomic wire and the…
Effect of van der Waals forces on the stacking of coronenes encapsulated in a single-wall carbon nanotube and many-body excitation spectrum
Yannick J. Dappe, José I. Martínez
We investigate the geometry, stability, electronic structure and optical properties of C24H12 coronenes encapsulated in a single-wall (19,0) carbon nanotube. By an adequate combina…
First-principles Structural and Electronic Characterization of Ordered SiO2 Nanowires
José I. Martínez, Federico Calle-Vallejo, Clifford M. Krowne +1
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, or…
Energy Level Alignment in Organic-Organic Heterojunctions: The TTF-TCNQ Interface
Juan I. Beltrán, Fernando Flores, José I. Martínez +1
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction…