Next-generation Nanocarrier material prescreening: Unlocking silicon-doped graphdiyne through DFT insights

Area of Science:

• * Materials Science
• * Computational Chemistry
• * Nanotechnology

Background:

• * Graphdiyne (GDY) is a 2D carbon allotrope with potential for drug delivery due to its stability and tunable properties.
• * Enhancing GDY's characteristics is crucial for optimizing its performance as a nanocarrier.

Purpose of the Study:

• * To investigate silicon doping (Si-GDY) as a strategy to enhance graphdiyne nanocarrier properties.
• * To theoretically evaluate Si-GDY for targeted drug delivery applications, particularly for neurodegenerative diseases.

Main Methods:

• * Density Functional Theory (DFT) calculations were employed to optimize the Si-GDY primitive cell and determine its stability.
• * Molecular dynamics simulations and analysis of formation energy (E_Form) assessed structural stability.
• * Calculations of dipole moment, Gibbs free energy of solvation, charge transfer, and reactivity indicators (chemical potential, global hardness, softness, electrophilicity) evaluated physicochemical properties.

Main Results:

• * Silicon doping at site-1 resulted in a stable Si-GDY nanocarrier with a formation energy of -4992.78 eV.
• * Si-GDY exhibited improved solubility (dipole: 7.3584 D, Gibbs free energy of solvation: -293.298 kJ/mol) and significant charge transfer (0.87 e).
• * The orbital gap was reduced to 0.25 eV, indicating enhanced potential for drug binding, alongside favorable reactivity indicators.

Conclusions:

• * Silicon-doped graphdiyne (Si-GDY) presents a stable and tunable nanocarrier with favorable properties for drug delivery.
• * The theoretical findings provide a foundation for utilizing Si-GDY in targeted drug delivery systems for neurodegenerative diseases.