5 citations · 16 across the 6 of their papers we have counts for
6 papers
Polarons and charge carrier solvation on conjugated carbon chains: A comparative ab initio study
M. L. Mayo, Yu. N. Gartstein
We study accommodation of an excess charge carrier on long even-N polyynic oligomers C_{N}H_{2} due to displacements of the underlying carbon lattice and polarization of the surrou…
A comparative ab initio study of neutral and charged kink-solitons on conjugated carbon chains
M. L. Mayo, Yu. N. Gartstein
The ground state of odd-N polyynic oligomers C_{N}H_{2} features kink-solitons in carbon-carbon bond-length alternation (BLA) patterns. We perform a systematic first-principles com…
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…
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…
A first principles metal-semiconductor interaction study: Aluminum adsorption on Ga-rich GaAs(100)-(2x1) and beta(4x2) surfaces
Michael L. Mayo, Asok K. Ray
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's…
An ab initio cluster study of atomic oxygen chemisorption on Ga-rich GaAs(100) (2x1) and beta(4x2) surfaces
Michael L. Mayo, Asok K. Ray
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials for gallium and arsenic have been u…