Finely dispersed nanometre-scale gold particles are known to catalyse several oxidation reactions in aerobic, ambient conditions. The catalytic activity has been explained by various complementary mechanisms, including support effects, particle-size-dependent metal-insulator transition, charging effects, frontier orbital interactions and geometric fluxionality. We show, by considering a series ...

In this chapter we review recent research on the structural identification of isolated doped silicon clusters by combining state-of-the-art experiments and computational modelling using the density functional theory formalism. The experimental techniques include chemical probe mass spectrometric methods, infrared action spectroscopy, photoelectron spectroscopy, and x-ray absorption spectroscopy...

Large-scale molecular dynamics simulation is performed to study the nano-cutting process of single crystal copper realized by single-point diamond cutting tool in this paper. The centro-symmetry parameter is adopted to characterize the subsurface deformed layers and the distribution and evolution of the subsurface defect structures. Three-dimensional visualization and measurement technology are...

Theoretical/computational methods have been extensively applied to screen possible nano-structures attempting to maximize catalytic and stability properties for applications in electrochemical devices. This work shows that the method used to model core@shell structures is of fundamental importance in order to truly represent the physicochemical changes arising from the formation of a core-shell...

We compare experimentally measured and ab initio computed photoelectron spectra of negatively charged deuterated silicon clusters (SimD − n , 4 ≤ m ≤ 10, 0 ≤ n ≤ 2) produced in a plasma environment. Based on this comparison, we discuss the kinetics and thermodynamics of the cluster formation and the effect of deuterium on the geometrical and electronic structure of the clusters. PACS. 36.40.-c ...

The detailed mechanism of secondary new particle formation in the atmosphere is still under debate. It is proposed that particle formation happens via activation of 1–2 nm atmospheric neutral molecular clusters and/or large molecules. Since traditional instrumentation does not reach these sizes, the hypothesis has not yet been verified. By directly measuring particle size distributions down to ...

The ideal (theoretical) strength was originally defined as the stress or strain at which perfect crystal lattice became mechanically unstable with respect to arbitrary homogeneous infinitesimal deformation. This has been intensely investigated because the ultimate strength without defects is a fundamental mechanical characteristic of materials. In the analyses, the instability criteria have bee...