The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Methods for the incorporation of organic functionality onto semiconductor surfaces have
seen immense progress in recent years. Of the multiple methods developed, the direct …

Over the last three decades reactions of organic and organometallic compounds on silicon
surfaces have been of great interest. This interest has been fueled by potential applications …

Methods that can be used to tailor the surface properties of semiconductors will become
increasingly important as new applications for semiconductor-based materials continue to …

The adsorption of benzene on the Si (100) surface is studied theoretically using the self-
consistent van der Waals density functional (vdW-DF) method. The adsorption energies of …

We have investigated the room temperature adsorption of methylamine, dimethylamine and
trimethylamine using density functional theory (DFT) and multiple internal reflection Fourier …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, simultaneous eigenstates of the periodic Hamiltonian and of the direct lattice …

The chemisorption and decomposition of thiophene (C4H4S) and furan (C4H4O) on the
reconstructed Si (100)-2× 1 surface has been investigated by means of the hybrid density …

The cycloaddition chemistry of several representative unsaturated hydrocarbons (1, 3-
butadiene, benzene, ethylene, and acetylene) and a heterocyclic aromatic (thiophene) on a …

The chemisorption of ethanol (C2H6O) on Si (100) is studied from first principles
calculations, using a slab approach. Ethanol molecule initially interacts with the Si surface …