A robust computational investigation on C60 fullerene nanostructure as a novel sensor to detect SCN−

A robust computational investigation on C60 fullerene nanostructure as a novel sensor to detect SCN−

This study explored on the adsorption properties and electronic structure of SCN− via density functional theory analysis on the exterior surfaces of C60 and CNTs using B3LYP functional and 6-31G** standard basis set. Then adsorption of SCN− through nitrogen atom on the C60 fullerene is electrostatic...

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Bibliographic Details
Main Authors: Saad M. Alshahrani, Sameer Alshehri, Amal M. Alsubaiyel, Rami M. Alzhrani, Ahmed D. Alatawi, Majed Ahmed Algarni, Maram H. Abduljabbar, Andrew Ng Kay Lup, Mohd Sani Sarjad, Md. Lutfor Rahman, Mohammed A.S. Abourehab
Format: Article
Language:English
Published: Elsevier 2022-12-01
Series:Arabian Journal of Chemistry
Subjects:
C60 fullerene
Adsorption
Density functional theory
SCN
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535222006529

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http://www.sciencedirect.com/science/article/pii/S1878535222006529

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