RESEARCH INTO THE INTERACTION OF METAL ATOMS WITH BORON-CONTAINING CARBON NANOLAYERS

 

Sergey V. Boroznin

Doctor of Sciences (Physics and Mathematics), Associate Professor,

Head of the Department of Forensic Examination and Physical Materials Science,

Volgograd State University
This email address is being protected from spambots. You need JavaScript enabled to view it.
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Ivan A. Chelnyncev

Postgraduate Student,

Department of Forensic Examination and Physical Materials Science,

Volgograd State University
This email address is being protected from spambots. You need JavaScript enabled to view it.
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Evgeniy S. Dryuchkov

Senior Lecturer,

Department of Forensic Examination and Physical Materials Science,

Volgograd State University
This email address is being protected from spambots. You need JavaScript enabled to view it.
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Abstract. This research paper presents a comprehensive computational investigation into the adsorption processes of alkali metal atoms (lithium, sodium, and potassium) on boron-doped carbon nanolayers (BC) using density functional theory (DFT) methodology. The study employs molecular cluster models representing two different structural configurations of boron distribution (designated as Type A and Type B) within the BC lattice, with careful consideration of edge effects through hydrogen passivation. All quantum chemical calculations were performed utilizing the B3LYP hybrid functional combined with the 6-31G basis set, ensuring an optimal balance between computational accuracy and efficiency. The metal atoms were systematically approached toward potential adsorption centers with a precise step size of 0.2 Å across a distance range from 4 Å to 1 Å. For each resulting configuration, the potential energy values were meticulously calculated and analyzed, allowing for the determination of energy minima depths, evaluation of complex stability, and assessment of how nanolayer geometry influences the sorption characteristics. The simulation results clearly demonstrate the formation of stable adsorption complexes on the surface of boron-containing nanolayers, with potassium showing particularly strong interactions. These findings substantiate the significant potential of such modified carbon nanostructures for practical applications in next-generation energy storage devices and highly sensitive sensor technologies.

 

Key words: boron-carbon nanolayers, doping, adsorption, semiconductor materials, energy storage devices, sensors.

 

This work is licensed under a Creative Commons Attribution 4.0 International License.