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Browsing Mühendislik Fakültesi by Subject "Total-Energy Calculations"

Now showing items 1-5 of 5

Boron doped graphene nanostructures

Quandt, Alexander; Özdoğan, Cem; Kuntsmann, Jens; Fehske, Holger (Wiley-Blackwell, 2008-10)

We present results from an ab initio study of metallized semiconducting graphene nanostructures. Our model system consists of an alternating chain of quasi-planar B(7) clusters embedded into a semiconducting arm-chair ...
Eley-Rideal and hot atom reactions between hydrogen atoms on Ni(100): electronic structure and quasiclassical studies

Güvenç, Ziya B.; Sha, Xianwei; Jackson, Bret (Amer Inst Physics, 2001-11-15)

The reactions of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Ni(100) surface are studied. Electronic structure calculations based on density functional theory are used to examine the interaction of H atoms ...
Functionalizing graphene by embedded boron clusters

Quandt, Alexander; Özdoğan, Cem; Kunstmann, Jens; Fehske, Holger (IOP Publishing LTD, 2008-08-20)

We present a model system that might serve as a blueprint for the controlled layout of graphene based nanodevices. The systems consists of chains of B-7 clusters implanted in a graphene matrix, where the boron clusters are ...
The effects of lattice motion on Eley-Rideal and hot atom reactions: Quasiclassical studies of hydrogen recombination on Ni(100)

Güvenç, Ziya B.; Sha, Xianwei; Jackson, Bret (Amer Chemical Soc, 2002-08-22)

Quasiclassical methods are used to simulate the interactions of H or D atom beams with D- or H-covered Ni(100) surfaces. The Ni substrate is treated as a multilayer slab, and the Ni atoms are allowed to move. The model ...
The unusually stable B-100 fullerene, structural transitions in boron nanostructures, and a comparative study of alpha- and gamma-boron and sheets

Özdoğan, Cem; Mukhopadhyay, Saikat; Hayami, W.; Güvenç, Büşra; Pandey, Ravindra; Boustani, Ihsan (Amer Chemical Soc, 2010-03-18)

Solid alpha-B-12 rhombohedral and gamma-B-28 orthorhombic boron as well as boron nanostructures in the form of spheres, sheets, and multirings beside a ring consisting of icosahedral B-12 units were investigated using ab ...

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Browsing Mühendislik Fakültesi by Subject "Total-Energy Calculations"

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