| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Outline of Final Research Achievements |
Recent advances of computers and computational chemistry have enabled realistic simulation for solid materials. Nonetheless, the uncertainty of atomic structures of non-uniform solids like catalysts has prevented empirical input of initial structures. In this study, we aimed at truly ab-initio structure determination of nanocatalysts based on a genetic algorithm for widespread structure search which was combined with density functional calculations for local geometry optimization. Programs were successfully devised for unary systems like metal clusters and binary systems like halides or oxides. We also proposed a methodology to classify structural features of metal clusters based on multivariate analyses, and explored relationships among structures, energies, and reactivities of gold clusters.
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