276 citations · 597 across the 6 of their papers we have counts for
4 papers · 1 filter
First principles studies of a Xe atom adsorbed on Nb(110) surface
S. Dag, M. Shaughnessy, C. Y. Fong +2
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We…
Half-metallic properties of atomic chains of carbon-transition metal compounds
S. Dag, S. Tongay, T. Yildirim +4
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-dir…
Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes
S. Dag, Y. Ozturk, S. Ciraci +1
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found tha…
Ab-initio electron transport calculations of carbon based string structures
S. Tongay, R. T. Senger, S. Dag +1
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flex…