A model resulting in charge ordering (CO) similar to that observed in cuprate superconductors is under study. It includes strong long-range electron-phonon interaction (EPI) and high density of correlated carriers. Coexistence of large bipolarons and delocalized carriers is a feature of such system. We develop generalized variation method to calculate the bipolaron size (CO period) in the ground normal state of such system at various doping. The approach allows the revealing of a possible physical reason of strongly different doping behavior of the CO wave vector in different cuprates. Obtained doping dependences of the CO period and temperature of the CO decay demonstrate quantitative agreement with those observed in cuprates. Predicted in the suggested approach ratio of the CO wave vector to the wave vector of the high-energy anomaly (HEA) in ARPES spectrum is in consent with that in cuprates. Calculated resonant x-rays scattering on the CO emerging in the model is in good agreement with experiments on cuprates including the asymmetry of the CO peaks' cross-section. A gap arises in the spectrum of delocalized carriers near antinodal direction due to their scattering on the periodic potential created by autolocalized carriers, analogously to photon crystal effect.
This research evaluates the inhibitory effect of L-amino acids (AAs) with different side chain lengths on Fe (100) surfaces implementing Monte Carlo (MC) simulation. A quantitative and qualitative description of the adsorption behavior of AAs on the iron surface has been carried out. Calculations have shown that the absolute values of the adsorption energy of L-amino acids increase with side chain prolongation; they are also determined by the presence of heteroatoms. The maximum absolute value of the adsorption energy AAs on the iron surface in accordance with the side chain classification increases in the following sequence: Glu (acidic) < Gln (polar) < Trp (nonpolar) < Arg (basic). AAs from nonpolar and basic groups have the best adsorption ability to the iron surface, which indicates their highest inhibitory efficiency according to the results of the MC simulation. The calculation results agree with the experimental data.
The peptide molecular group participates in donor-accepting processes by interacting with the metal surface. It boosts adsorption interaction with the metal surface which enhances the inhibitory effect.
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