The chemical composition of core-shell nanoparticle clusters have been determined through principal component analysis (PCA) and independent component analysis (ICA) of an energy-dispersive X-ray (EDX) spectrum image (SI) acquired in a scanning transmission electron microscope (STEM). The method blindly decomposes the SI into three components, which are found to accurately represent the isolate...

We search for the lowest-energy structure of XAu4 (X = C, Si, Ge, Sn) clusters and calculate the photoelectron spectrum for the lowest-energy isomer of each species. The gradual destabilization of the tetrahedral geometry from C → Si → Ge → Sn, as well as the structural transition from the tetrahedral to the square planar geometry from SiAu4 to GeAu4, indicate that the change of electronic prop...

We demonstrate that ATR-FTIR spectroscopy can be used to record high-quality vibrational spectra of molecules at buried interfaces in metal-molecule-silicon and metal-molecule-metal junctions. This provides quantitative information on the structure and conformation of molecules at buried interfaces, an issue of critical importance to molecular electronics. In the model systems of Au on octadecy...

SiO2 –water clusters are studied using first-principles Born–Oppenheimer molecular dynamics based on density functional theory and generalized gradient approximations. Systematic investigations of structure and energetics as functions of cluster size demonstrate the roles of water molecules in chemical reactions. The water-assisted formation of a Si(OH)4 molecule from a single SiO2 molecule is ...

Vapor-liquid-solid growth of high-quality Si nanowires relies on the stability of the liquid metal seed. In situ transmission electron microscopy shows that liquid AuSi seed spreads along the sidewalls of Si nanowires for some growth conditions. This liquid thin film phase separates to form solid Au clusters as the nanowire is quenched below the solidus temperature. The length that the liquid f...

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