Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)
Rawlings A. Timothy,
Emmanuel E. D. Okon,
Terkumbur E. Gber
et al.
Abstract:This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively sta… Show more
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