238 citations · 369 across the 4 of their papers we have counts for
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Stress Development and Impurity Segregation during Oxidation of the Si(100) Surface
Daniel J. Cole, Mike C. Payne, Lucio Colombi Ciacchi
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on densit…
Development of a Classical Force Field for the Oxidised Si Surface: Application to Hydrophilic Wafer Bonding
Daniel J. Cole, Mike C. Payne, Gabor Csanyi +2
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the com…
Chemically active substitutional nitrogen impurity in carbon nanotubes
Andriy H. Nevidomskyy, Gábor Csányi, Michael C. Payne
We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low co…