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4 papers · 2 filters
Model ab initio study of charge carrier solvation and large polaron formation on conjugated carbon chains
M. L. Mayo, Yu. N. Gartstein
Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess c…
Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material
Lingzhu Kong, Valentino R. Cooper, Nour Nijem +4
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempi…
Optical absorption from solvation-induced polarons on nanotubes
G. L. Ussery, Yu. N. Gartstein
When an excess charge carrier is added to a one-dimensional (1D) semiconductor immersed in a polar solvent, the carrier can undergo self-localization into a large-radius adiabatic…
Charge carrier solvation and large polaron formation on a polymer chain revealed in model ab initio computations
M. L. Mayo, Yu. N. Gartstein
When an excess charge carrier is added to a semiconducting polymer chain, it is well known that the carrier may self-trap into a polaronic state accompanied by a bond length adjust…