Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation.

Autor:	Alipour, Elham, Maleki, Shabnam, Razavipour, Negar, Hajali, Narjes, Jahani, Seyedehdelaram
Předmět:	TIME-dependent density functional theory FULLERENES ELECTRIC conductivity DENSITY functional theory DOPING agents (Chemistry)
Zdroj:	Journal of Molecular Modeling; Jun2021, Vol. 27 Issue 6, p1-12, 12p
Abstrakt:	The density functional theory (DFT) was used to examine the electronic reactivity and sensitivity of a pristine, Si, and Al-doped fullerene C70 with AM drug. AM drug has been shown to be physically absorbed by its N-head on the pristine C70 with an adsorption energy of about − 1.09 kcal/mol and to have no impact on the electric conductivity of that cluster. The atom substitution of Si and Al for C atoms at C70 significantly increases C70 fullerene reactivity, with adsorption energy predictions of approximately − 31.09 and − 45.59 kcal/mol, respectively. The energy difference of LUMO and HOMO, i.e., Eg from C70 fullerene, significantly affects AM drug. Significant LUMO destabilization in Al-C70 by adsorption of the drug AM boosts the electrical conductivity of Al-C70 while generating electric signals that are related to the environmental presence of AM drug. Hence, Al-doped C70 is demonstrated to be an effective electronic AM drug sensor. In contrast to Si-C70 fullerene, significant AM-drug adsorption effects on Fermi and Si-C70 work functions make Si-C70 an Ф-type candidate for AM drug sensor applications. The time-dependent theory of the functional density shows that the AM/Al-C70 complex is steadily situated at a maximum peak of 784.15 nm. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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