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| - Magic Silica Clusters as Nanoscale Building Units forSuper-(Tris)tetrahedral Materials
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| - For bridging between the building block and the bulk, we consider the assembly of highly stable (SiO2)8“magic” clusters into inorganic framework materials. Our cluster building blocks are predicted to bestrongly energetically preferred while also having the propensity to form intercluster siloxane (Si−O−Si) bridges. Silicate framework materials are thus proposed with their viability judged via state-of-the-art density functional calculations. All frameworks differ from known synthesized materials with themost stable frameworks lying in a thermodynamically accessible window shared by mesoporous silicas.A few frameworks also correspond to hypothetical frameworks discovered through top-down mathematicalapproaches providing a link between high-level searches and our bottom-up constructive approach. Wepredict that the gas-phase deposition of magic clusters will potentially allow the fabrication of newframework materials not readily achievable through traditional hydrothermal syntheses.
- Highly stable “magic” (SiO2)8 clusters are identified and shown via periodic density functional calculations to be viable candidiates for building blocks for new silica materials. Explicit links between our bottom-up approach to novel materials and top-down searches for theoretical silicate frameworks are made. Our method is put forward as a non-hydrothermal means to large-pore- and/or three-ring- (Si3O3) containing silicates.
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