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<p>This study explores the surface adsorption properties of guanine (G) on fullerene-encapsulated platinum-decorated copper, silver, and gold substrates via Density Functional Theory (DFT) using GGA-PBE functional and the GENCEP/LANL2DZ basis set. This research investigates the electronic properties of guanine (G) with the lowest energy gap of 2.10&#xa0;eV upon interaction with guanine (G) molecules corresponding to G-Ag-Pt@C60 and G-Ag-Pt@C60, demonstrating the increased electrical conductivity of the engineered nanomaterials at nitrogen adsorption sites over oxygen sites. The adsorption energy was calculated and found to be physisorption, which is promising since moderate adsorption energy is more promising for biological adsorption to avoid adverse effects. QTAIM analysis suggested the existence of noncovalent interactions in thef interactive regions, with P(<i>r</i>) values ranging from 0.1442 to 0.9830 a.u, demonstrating noncovalent interactions, confirming the stability of the optimized complexes. The findings indicate that the encapsulation of copper, silver, and gold within fullerenes moderately influences the adsorption of the modified nanomaterial for guanine adsorption. These findings are further validated by notable variations in the electronic charge transfer, dipole moment, Fermi energy level, work function, back donation and Fermi energy level. Hence, our findings suggest that the modified fullerene systems are promising candidates for the detection of guanine molecule; however, further experimental investigations are required to validate these findings.</p>

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Chemical effects of Cu-group metals on the structural modification of fullerene: a computational study of biosensor for guanine adsorption

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • Obinna C. Ngana,
  • Daniel G. Malu,
  • Liwaa Ali Hussein,
  • Mustafa Kamil Muneam

摘要

This study explores the surface adsorption properties of guanine (G) on fullerene-encapsulated platinum-decorated copper, silver, and gold substrates via Density Functional Theory (DFT) using GGA-PBE functional and the GENCEP/LANL2DZ basis set. This research investigates the electronic properties of guanine (G) with the lowest energy gap of 2.10 eV upon interaction with guanine (G) molecules corresponding to G-Ag-Pt@C60 and G-Ag-Pt@C60, demonstrating the increased electrical conductivity of the engineered nanomaterials at nitrogen adsorption sites over oxygen sites. The adsorption energy was calculated and found to be physisorption, which is promising since moderate adsorption energy is more promising for biological adsorption to avoid adverse effects. QTAIM analysis suggested the existence of noncovalent interactions in thef interactive regions, with P(r) values ranging from 0.1442 to 0.9830 a.u, demonstrating noncovalent interactions, confirming the stability of the optimized complexes. The findings indicate that the encapsulation of copper, silver, and gold within fullerenes moderately influences the adsorption of the modified nanomaterial for guanine adsorption. These findings are further validated by notable variations in the electronic charge transfer, dipole moment, Fermi energy level, work function, back donation and Fermi energy level. Hence, our findings suggest that the modified fullerene systems are promising candidates for the detection of guanine molecule; however, further experimental investigations are required to validate these findings.