A DFT study on the adsorption and dissociation of N-Nitrosodimethylamine on a Ni nanocluster.

N-Nitrosodimethylamine (NDMA, ONN(CH)) is a highly potent carcinogenic investigated by health authorities in some countries. In this manuscript, density functional theory (DFT) is applied to study the NDMA molecular and dissociative adsorption on a Ni nanocluster. Molecular adsorption is two times stronger than the NDMA adsorption on the Ni{111} surface.

Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods.

The potential energy surfaces of molecular water on the Al{111} and on the Rh{111} metal surfaces have been investigated using density functional theory. Similar landscapes were found on both surfaces. In the only minimum found, the water molecule is monocoordinated to the surface via the oxygen atom (top configuration) with its plane nearly parallel to the surface.

The structure of the chiral Pt531 surface: a combined LEED and DFT study.

The structure of the chiral kinked Pt531 surface has been determined by low-energy electron diffraction intensity-versus-energy (LEED-IV) analysis and density functional theory (DFT). Large contractions and expansions of the vertical interlayer distances with respect to the bulk-terminated surface geometry were found for the first six layers (LEED: d12 = 0.44 A, d23 = 0.

Water dimer diffusion on Pd[111] assisted by an H-bond donor-acceptor tunneling exchange.

Based on the results of density functional theory calculations, a novel mechanism for the diffusion of water dimers on metal surfaces is proposed, which relies on the ability of H bonds to rearrange through quantum tunneling. The mechanism involves quasifree rotation of the dimer and exchange of H-bond donor and acceptor molecules. At appropriate temperatures, water dimers diffuse more rapidly than water monomers, thus providing a physical explanation for the experimentally measured high diffusivity of water dimers on Pd[111] [Science 297, 1850 (2002)]].

General model for water monomer adsorption on close-packed transition and noble metal surfaces.

Ab initio density functional theory has been used to investigate the adsorption of H2O on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface H2O binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface.