Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au(PPh)H.

We employ ion mobility spectrometry and density functional theory to determine the structure of Au(PPh)H (PPh = triphenylphosphine), which was recently identified by high mass resolution mass spectrometry. Experimental ion-neutral collision cross sections represent the momentum transfer between the ionic clusters and gas molecules averaged over the relative thermal velocities of the colliding pair, thereby providing structural insights. Theoretical calculations indicate the geometry of Au(PPh)H is similar to Au(PPh), with three hydrogen atoms bridging two gold atoms and two hydrogen atoms forming single Au-H bonds.

Ab Initio Molecular Dynamics Investigation of the Electronic and Structural Stability of Anionic O(HO), = 1-16 Clusters.

We report an ab initio molecular dynamics investigation of the electronic and structural stability of water molecules binding to a nucleation O particle, O(HO) with = 1-16, to ascertain the factors that create particularly stable species. Our results compare well with previous experimental and theoretical reports for clusters with less water content, find three new geometries for species with 7, 9, and 10 water molecules, and determine that 8, 11, 13, and 15 water molecules form remarkably stable structures around O. These special clusters correspond to well-defined compact structures formed by cubes and four-member rings made of water's hydrogen bonds interacting with a negative kernel formed by O with five water molecules, O(HO), in which the negative charge is localized in the first four water molecules, while the fifth molecule provides geometrical stability.

Hydrogen storage in bimetallic Ti-Al sub-nanoclusters supported on graphene.

Recent studies suggest that graphene decorated with light metal atoms is a feasible alternative for the design of the next generation of hydrogen storage systems, that is, materials which require a gravimetric content of at least 7.5 wt%, and an adsorption energy of 0.2-0.

Electronic and Structural Study of ZnS [x = 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures.

We present a density functional study on the structural and electronic properties of ZnS bubble clusters, specifically, hollow cages whose spontaneous formation was previously observed in classical molecular dynamics simulations by Spano et al. [J. Phys.

Water inhibits CO oxidation on gold cations in the gas phase. Structures and binding energies of the sequential addition of CO, HO, O, and N onto Au.

We report a detailed experimental and theoretical study of the gas phase reactivity of Au with CO, O, N and their mixtures in the presence of a trace amount of water impurity. The gold cation is found to strongly interact with CO and HO molecules via successive addition reactions until reaching saturation. The stoichiometry of the formed complex is determined by the strength of the binding energy of the neutral molecule to the gold cation.