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 (₋48.02 kJ molˉ1) in comparison with the C₅₉Al fullerene that shows covalently attached to fullerene surface (₋389.10 kJ mol̄ˉ1). Our calculations demonstrate that the SCNˉ adsorption on the pristine and Al-doped single-walled CNTs are ₋173.13 and ₋334.43 kJ molˉ1, indicating that the SCNˉ can be chemically bonded on the surface of Al-doped CNTs. Moreover, the adsorption of SCNˉ on the C₆₀ surface is weaker in comparison with C₅₉B, C₅₉Al, and C₅₉Ga systems but its electronic sensitivity improved in comparison with those of C₅₉B, C₅₉Al, and C₅₉Ga fullerenes. The evaluation of adsorption energy, energy gap, and dipole moment demonstrates that the pure fullerene can be exploited in the design practice as an SCNˉ sensor and C₅₉Al can be used for SCNˉ removal applications