arXiv subjects

Andrés I. Bertoni

Publications and source records attributed to Andrés I. Bertoni.

3 recordsLinked to original sources

arXiv2025

Towards electrical domain-wall control in polyacetylene-based electronic nanodevices

We theoretically propose a polymer-based nano-device consisting of a single trans-polyacetylene (tPA) molecule capacitively coupled to external voltage gates. We model the integrated device using a Su-Schrieffer-Heeger (SSH)-like Hamiltonian, and we demonstrate the emergence of localized domain walls (DWs) with quantized charges (i.e., soliton excitations) localized at the gates. Interestingly, by increasing the applied voltage, multiple discrete charges can be accumulated, which may be useful for potential technological applications. Exploiting the topological character of the solitonic excitations of tPA, this device can be considered as an organic-based quantum dot with a very large and robust quantized charge.

cond-mat.mes-hall↗

arXiv2022

Data-driven approach for benchmarking DFTB-approximate excited state methods

In this work we propose a chemically-informed data-driven approach to benchmark the approximate density-functional tight-binding (DFTB) excited state (ES) methods that are currently available within the DFTB+ suite. By taking advantage of the large volume of low-detail ES-data in the machine learning (ML) dataset, QM8, we were able to extract valuable insights regarding the limitations of the benchmarked methods in terms of the approximations made to the parent formalism, density-functional theory (DFT), while providing recommendations on how to overcome them. For this benchmark, we compared the first singlet-singlet vertical excitation energies ($E_1$) predicted by the DFTB-approximate methods with predictions of less approximate methods from the reference ML-dataset. For the nearly 21,800 organic molecules in the GDB-8 chemical space, we were able to identify clear trends in the $E_1$ prediction error distributions, with respect to second-order approximate coupled cluster (CC2), showing a strong dependence on chemical identity.

physics.chem-ph↗

arXiv2020

Theoretical Analysis of Metallic-Nanodimer Thermoplasmonics for Phototactic Nanoswimmers

We assess the potentiality of several geometries of metallic nanodimers (one of the simplest thermoplasmonic systems) as candidates for active particles (nanoswimmers) propelled and controlled by light (phototaxis). The studied nanodimers are formed by two spherical nanoparticles of gold, silver, or copper with radii ranging from 20 to 100 nm. Contrary to most proposals, which assume the asymmetry of the systems as a requirement for self-propulsion, our results show that nanodimers made of identical nanoparticles are excellent candidates for phototactic self-thermophoretic systems. Nonsymmetrical nanodimers, although having a tunable effective diffusion, possess much lower or zero average thermophoretic forces. We show that the effective diffusion and the net thermophoretic force in both types of systems depend strongly on the wavelength of the incident light, which makes these properties highly tunable. Our study may be useful for the design of simple-to-make but controllable self-propelled nanoparticles. This can find numerous applications ranging from autonomous drug-carrying to controlling the self-assembly of complex nanomaterials.

cond-mat.mes-hall↗