A comparative ab initio study of neutral and charged kink-solitons on conjugated carbon chains - Condensed Matter > Mesoscale and Nanoscale PhysicsReport as inadecuate




A comparative ab initio study of neutral and charged kink-solitons on conjugated carbon chains - Condensed Matter > Mesoscale and Nanoscale Physics - Download this document for free, or read online. Document in PDF available to download.

Abstract: The ground state of odd-N polyynic oligomers C {N}H {2} featureskink-solitons in carbon-carbon bond-length alternation BLA patterns. Weperform a systematic first-principles computational study of neutral andsingly-charged kinks in long oligomers addressing relationships between BLApatterns, electron energy gaps, and accompanying distributions of spin andcharge densities, both in vacuum and in the screening solvent environment. Aquantitative comparison is made of the results derived with four different abinitio methods: from pure DFT to pure Hartree-Fock HF and including twopopular hybrid density functionals, B3LYP and BHandHLYP. A clear correlation isdemonstrated between the derived spatial extent of kinks and the amount of HFexchange used in the functionals. For charged kinks, we find a substantialdifference in the behavior of charge and spin densities.



Author: M.L. Mayo, Yu.N. Gartstein

Source: https://arxiv.org/



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