Nitrogen removal from natural gas using solid boron: A first-principles computational study

Boron Fullerenes: A First-Principles Study

A family of unusually stable boron cages was identified and examined using first-principles local-density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made....

A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles

Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of TiO2 particles. Methods: For this purpose, we have mainly studied the a...

BTEX Removal from Natural Gas Streams

First-Principles Study of Boron Diffusion in Silicon

In this Letter we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab initio calculations. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. Rather than kick out of B into a mobile channel, we find a direct diffusion mechanism for the boron-interstitial pair for all Fermi-level positions. Our ac...

Thermodynamic stability and properties of boron subnitrides from first principles

A. Ektarawong,1,* S. I. Simak,2 and B. Alling1,3 1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 2Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 3Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany (Received ...