Hybrid Materials Based on Carbon Nanotubes and Tetra- and Octa-Halogen-Substituted Zinc Phthalocyanines: Sensor Response Toward Ammonia from the Quantum-Chemical Point of View

Hybrid Materials Based on Carbon Nanotubes and Tetra- and Octa-Halogen-Substituted Zinc Phthalocyanines: Sensor Response Toward Ammonia from the Quantum-Chemical Point of View

This paper presents the results of quantum-chemical modeling performed by the Density Functional-Based Tight Binding (DFTB) method to investigate the change in the band structure of hybrid materials based on carbon nanotubes and unsubstituted, tetra-, or octa-halogen-substituted zinc phthalocyanines...

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Bibliographic Details
Main Authors: Pavel Krasnov, Victoria Ivanova, Darya Klyamer, Dmitry Bonegardt, Aleksandr Fedorov, Tamara Basova
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Sensors
Subjects:
zinc phthalocyanines
carbon nanotubes
quantum-chemical calculations
DFTB
band structure
electrical conductivity
Online Access:https://www.mdpi.com/1424-8220/25/1/149
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