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

• 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 Sarjadi, Md. Lutfor Rahman, Mohammed A.S. Abourehab
• Format: Article
• Language: English; English
• Published: King Saud University 2022
• Subjects: Q1-390 Science (General); QD1-999 Chemistry
• Online Access: https://eprints.ums.edu.my/id/eprint/35096/1/ABSTRACT.pdf; https://eprints.ums.edu.my/id/eprint/35096/2/FULL%20TEXT.pdf; https://eprints.ums.edu.my/id/eprint/35096/; https://reader.elsevier.com/reader/sd/pii/S1878535222006529?token=F3F297AF5A7D998AEC4F486CB0D755ACB41EA0F8B66AD42DC0CF69EC74618CB27DCBF26772CF6F21DD22ECE7D2714683&originRegion=eu-west-1&originCreation=20230209041003; https://doi.org/10.1016/j.arabjc.2022.104336

This study explored on the adsorption properties and electronic structure of SCNˉ 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 SCNˉ through nitrogen atom on the C60 fullerene is electrostatic...