Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces.


The stretching, bending, and torsional force-field parameters for modelling Si (111) surfaces functionalized with alkylamines have been derived from energies, optimized geometries and harmonic frequencies obtained by accurate quantum mechanical calculations. Addition of inter-chain non-bonded parameters from a literature force field leads to computed… (More)
DOI: 10.1039/b925041g


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