200 citations · 567 across the 5 of their papers we have counts for
5 papers
Effects of hydrogen adsorption on single wall carbon nanotubes: Metallic hydrogen decoration
O. Gülseren, T. Yildirim, S. Ciraci
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydroge…
First Principles Force Field for Metallic Tantalum
Alejandro Strachan, Tahir Cagin, Oguz Gulseren +3
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach fo…
Tunable adsorption on carbon nanotubes
O. Gulseren, T. Yildirim, S. Ciraci
We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated bind…
Thermal Equation of State of Tantalum
Ronald E. Cohen, O. Gulseren
We have investigated the thermal equation of state of tantalum from first principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential methods for pressures up t…
Premelting of Thin Wires
O. Gulseren, F. Ercolessi, E. Tosatti
Recent work has raised considerable interest on the nature of thin metallic wires. We have investigated the melting behavior of thin cylindrical Pb wires with the axis along a (110…