Konu "Wave Basis-Set" için listeleme

Toplam kayıt 3, listelenen: 1-3

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 ...
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 ...

Toplam kayıt 3, listelenen: 1-3

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