Temperature programmed desorption (TPD), Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and scanning tunneling microscopy (STM) have been used to characterize molybdenum carbide nanoparticles prepared on a Au(111) substrate. The MoC(x) nanoparticles were formed by Mo metal deposition onto a reactive multilayer of ethylene, which was physisorbed on a Au(111) substrate at low temperatures (<100 K). The resulting clusters have an average diameter of approximately 1.5 nm and aggregate in the fcc troughs located on either side of the elbows of the reconstructed Au(111) surface. Core level XPS shows that the electronic environment of the Mo and C atoms in the nanoparticles is similar to that found in Mo(2)C(0001) single crystals and carburized Mo metal surfaces. Peak intensities in XPS and AES spectra were used to estimate an average Mo/C atomic ratio of 1.2 +/- 0.3 for nanoparticles annealed above 600 K.

Combustion analysis of three different thermites consisting of aluminum (Al) particles with and without surface functionalization combined with molybdenum trioxide (MoO3) was performed to study the effect of surface functionalization on flame propagation velocity (FPV). Two types of Al particles had self-assembled monolayers (SAMs) of perfluoro tetradecanoic (PFTD) and perfluoro sebacic (PFS) acids around the alumina shell, respectively; the other one did not. Flame speeds for Al with PFTD acid combined with MoO3 are 86% higher than Al/MoO3 whereas those for Al with PFS acid combined with MoO3 are almost half of Al/MoO3. The Al–PFTD structure is more sterically hindered and exhibits lower bond dissociation energy. This chemistry promotes increased flame speeds. Thermal equilibrium studies were performed using a differential scanning calorimeter and a thermogravimetric analyzer to determine activation energy (E a) of the thermites. Results are consistent with flame speed observations and showed an inverse relationship between flame speed and E a. This study shows that surface functionalization can be used as an approach to control the reactivity of Al particles.

Negative-ion photoelectron spectroscopy and ab initio simulations are used to study the variation in magnetic structure in Mn x O y (x = 3, 4; y = 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn x O y are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn 3 and Mn 4 . Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags, which possess the same spin multiplicity but different arrangements of local moments, do contribute additional features and peak broadening in the photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate computational prediction of the spectra.

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