Nanodiamond Data Set
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资源简介：
Results of density functional tight binding (DFTB) simulations for a series of fully relaxed diamond nanoparticles, enclosed by different combinations of (100), (110) and (111) surfaces. The surfaces are either clean (reconstructed), or hydrogen terminated. The structures range in size from 216 to 6107 carbon atoms, and results are provided for the total energy, bonding statistics, and electronic properties. Each directory also contains sub-directories with results for the corresponding anion and cation. The entire set is summarized in the spreadsheets provided.
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CSIRO创建时间：
2016-04-26
