By Jin Rai Cho et al.
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Extra info for A Candidate of New Insensitive High Explosive
These results would be in accord with the data shown in Fig. 26 since oxygen has a much higher ZP than Mg. The adsorbed Pd atom has its level ordering and binding energy determined by the type of surface ion that is adjacent to it. V. Conclusions We have investigated the application of approximate MO theory to a number of problems that are important in catalysis. One of the striking features of 52 ROGER C. BAETZOLD this theory is its versatility and interpretation of complex phenomena in simple terms.
58 eV calculated for diffusion over C atoms t o hexagon tenters. Apparently diffusion across bonds on the carbon surface is a much higherenergy path. c. Charge. Silver atoms transfer charge to the carbon model. Density of state is shown versus snergy for Ag, interacting with the carbon model in Fig. 17. 25 eV, which is in the gap between HOMO and LUMO of the carbon model. When Ag is allowed to interact with carbon, orbitals mix so that 5s character of Ag is added to HOMO and states just below HOMO.
BAETZOLD levels are labeled along each energy band in the figure. The input parameters chosen were the same as those used for the 5s and 5 p orbitals of the largest silver clusters. 9 eV obtained for linear Ag. These values confirm the extrapolation of the trends in Fig. 3, suggesting that a critical size exists for the transition from linear to three-dimensional as the most stable form of Ag. The parabolic dependence of energy band on k expected by the free electron model is not observed in Fig.
A Candidate of New Insensitive High Explosive by Jin Rai Cho et al.