Silicon Carbide Derived Carbons: Experiments and Modeling

[摘要] The main results of the computational modeling was: 1. Development of a new genealogical algorithm to generate vacancy clusters in diamond starting from monovacancies combined with energy criteria based on TBDFT energetics. The method revealed that for smaller vacancy clusters the energetically optimal shapes are compact but for larger sizes they tend to show graphitized regions. In fact smaller clusters of the size as small as 12 already show signatures of this graphitization. The modeling gives firm basis for the slit-pore modeling of porous carbon materials and explains some of their properties. 2. We discovered small vacancy clusters and their physical characteristics that can be used to spectroscopically identify them. 3. We found low barrier pathways for vacancy migration in diamond-like materials by obtaining for the first time optimized reaction pathways.

[发布日期] 2011-02-28

[学科分类] 材料科学（综合）

[关键词] Silicon carbide;carbons;porous materials;computational modeling;genealogical algorithm;TBDFT;energy minimization;unusual structures