Sic5
WebThe following are 30 code examples of rdkit.Chem.AddHs () . You can vote up the ones you like or vote down the ones you don't like, and go to the original project or source file by following the links above each example. You may also want to check out all available functions/classes of the module rdkit.Chem , or try the search function . WebMar 16, 2024 · For penta-SiC 5 monolayers, the cohesive energy is defined as E coh = (5 E C + E Si − E SiC5) / 6 where, E SiC5, E Si and E C are the total energies of penta-SiC 5 unit cell, single Si atom, and single C atom, respectively. When using this definition, a higher E coh value indicates better thermodynamic stability of the structure.
Sic5
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WebSep 11, 1997 · The result strongly suggests that the cSiC5 radical cation takes an asymmetrically distorted C 1 structure with one of the Si−C bonds elongated in which the unpaired electron mainly resides. Ab-initio MO calculations support the distorted structure. A suggested mechanism for the structural distortion is a pseudo-Jahn−Teller effect.
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