Catalysis of atomically precise clusters supported on a substrate is reviewed in relation to the type of reactions. The catalytic activity of supported clusters has generally been discussed in terms of electronic structure. Several lines of evidence have indicated that the electronic structure of clusters and the geometry of clusters on a support, including the accompanying cluster-support inte...

While boride clusters of alkali and transition metals have been observed and extensively characterized, so far little is known about lanthanide−boron clusters. Lanthanide−boride solids are intriguing, however, and therefore it is of interest to understand the fundamental electronic properties of such systems, also on the subnano scale. We report a joint experimental photoelectron spectroscopic ...

Molecular dynamics simulations, in which atomic and molecular solids are bombarded by Arn (n = 60-2953) clusters, are used to explain the physics that underlie the "universal relation" of the sputtering yield Y per cluster atom versus incident energy E per cluster atom (Y/n vs E/n). We show that a better representation to unify the results is Y/(E/U0) versus (E/U0)/n, where U0 is the sample coh...

Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but ca...

Attempts to derive structural features of ligand-binding sites have traditionally involved seeking commonalities at the residue level. Recently, structural studies have turned to atomic interactions of small molecular fragments to extract common binding-site properties. Here, we explore the use of larger ligand elements to derive a consensus binding structure for the ligand as a whole. We super...

A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 Å. The model was refined by least squares techniques using the atomic pair distribution (PDF) function obtained from synchrotron powder diffraction. Three hierarchies of the atomic arrangement can be found: (i) five types of local coordination polyh...

Atomic volumes, magnetic moments, mixing energies, and the elastic properties of bcc Fe1−xCux solid solutions are studied by ab initio calculations based on the cluster expansion framework. For the calculation of concentration-dependent elastic moduli in disordered solid solutions, we introduce a generalization of the cluster expansion technique that is designed to handle tensorial quantities i...

The force matching method is used to improve density functional theory (DFT) by designing a supplemental potential to capture the difference in atomic forces between a DFT functional and a high-quality post Hartree-Fock method. The supplemental potential has two-body terms designed to correct for dispersion and hydrogen bond interactions. The potential also has one-body terms to improve the des...

We have developed and carried out detailed characterization of a cryogenically cooled ~34–300 K!, high-pressure ~55 kTorr! solenoid driven pulsed valve that has been used to produce dense jets of atomic clusters for high intensity laser interaction studies. Measurements including Rayleigh scattering and short pulse interferometry show that clusters of controlled size, from a few to .10 atoms/cl...