THE STUDY OF BCN FULLERENES. STUDY OF BASIC PHYSICO-CHEMICAL PROPERTIES

 

Evgeniya V. Boroznina

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

Department of Forensic Examination and Physical Materials Science,

Volgograd State University
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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Dmitry V. Bolshakov

Student, Department of Forensic Examination and Physical Materials Science,

Volgograd State University
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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Abstract. This study investigates the physicochemical properties of fullerenes doped with boron and nitrogen atoms, known as BCN fullerenes, focusing on the impact of heteroatomic substitution of carbon atoms on their fundamental characteristics compared to pristine carbon analogs like C24. The research encompasses a comprehensive analysis of their electronic structure, particularly examining modifications in the band gap, which directly affects electrical conductivity, as well as changes in the density of electronic states and potential magnetic moments induced by B and N incorporation. Theoretical calculations were performed using DFT methods. Structural modeling included C24 fullerenes with C-C bonds replaced by B-N bonds in various configurations, both within hexagons and pentagons. The calculations revealed that such substitutions are feasible, and the resulting structures are stable, with binding and formation energies comparable to those of pure C24. The position of the substitution significantly influences the electronic properties: replacing bonds in pentagons increases the band gap by approximately 0.5 eV, while substitution in hexagons decreases it. For instance, the band gap (ΔEg) changed from 1.9212 eV for C24 to 2.4678 eV for a structure with two B-N bonds in pentagons and to 1.5892 eV for a structure with two B-N bonds in hexagons. These controlled alterations in the band gap create significant prospects for tailoring BCN fullerenes for applications in high-performance organic semiconductor devices.

 

Key words: BCN fullerenes, BN substitution, C24 fullerenes, binding energy, formation energy, band gap.

 

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