Density functional theory investigations on the interaction of uracil with borospherene

• Published in: Bulletin of materials science Vol. 45; no. 1; p. 22
• Main Authors: Kaur, Jupinder, Kumar, Ravinder, Vohra, Rajan, Sawhney, Ravinder Singh
• Format: Journal Article
• Language: English
• Published: Bangalore Indian Academy of Sciences 01-03-2022; Springer Nature B.V
• Subjects: Adsorbents; Adsorption; Binding; Biomarkers; Boron; Charge transfer; Chemistry and Materials Science; Coupling (molecular); Density functional theory; Electrons; Energy; Energy spectra; Engineering; Equilibrium; Green's functions; Materials Science; Molecular orbitals; Mutation; Sensors; Surface chemistry; Tumors; Uracil; ); uracil; DFT; mutations; Borospherene (B; DNA
• ISSN: 0250-4707; 0973-7669
• DOI: 10.1007/s12034-021-02595-z

The adsorption of uracil molecule on the B
40
fullerene is scrutinized using density functional theory and non-equilibrium Green’s function regime. In this context, adsorption and total energies, charge transfer, binding distance, electron densities, density of states, molecular energy spectra, transmission spectra, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap,
I
–
V
curve and differential conductance are determined. It is deduced that uracil molecule is physisorbed on the surface of borospherene with binding distance of 2.38 Å and no orbital overlapping exists between the two molecules. LUMO is dominant in transmission in both pristine B
40
and uracil + B
40
molecular junctions. The extent of coupling between the central molecule and metallic leads is more in case of pristine B
40
molecular junction in comparison to the uracil + B
40
device. From the molecular energy spectra, it is inferred that the HOMO–LUMO gap increases when uracil is adsorbed on the surface of B
40
. The values of current and differential conductance are different for the pristine B
40
and uracil + B
40
devices. This implies that borospherene can be effectively utilized as bio-marker for detecting the presence of uracil molecule and thus is an efficient sensor to predict the occurrence of mutations and cancerous tumors.