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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Functionalization of BC3 nanotubes with substituted pyridine: A DFT study
Type
JournalPaper
Keywords
. DFT ;Hammett constants ;Pyridine ; NT3BC
Year
2019
Journal Materials Research Express
DOI
Researchers Mohammad Solimannejad ، elham Fatemi

Abstract

In the present study, surface modification of a BC3 nanotube (BC3NT) due to functionalization with substituted pyridine is studied using density functional theory (DFT) at B3LYP/6-31G(d) computational level. The value of adsorption energy for the most stable structure is obtained −1.18 eV, indicating chemisorption process. Functionalization of BC3NT with pyridine derivatives, lead to significant changes in HOMO-LUMO energy gap of desired nanotube, that may be used for designing of promising nan sensor for detecting pyridine derivatives. Linear correlation has been established between adsorption energies of studied complexes with Hammett constant of adsorbed molecules