Pressure-dependent structural, mechanical, electronic, optical, and thermal properties of fullerene (C₆₀): A first-principles density functional theory study

This study analyzes how structural, mechanical, electronic, optical, and thermal properties of crystalline fullerene (C₆₀), particularly when arranged in a face-centered cubic (fcc) structure, vary with pressure. By applying first-principles density functional theory (DFT) with van der Waals corrections, the authors observe fullerite patterns across a pressure spectrum of 0 to 25 GPa. Calculated structural parameters are optimized and show excellent alignment with empirical datasets, reiterating the prominent role of dispersion interactions in molecular solids. The equation of state parameters, with a primary bulk modulus of 18.1 GPa, delineate a significant degree of compressibility. All elastic constants are verified to be Born-stable throughout the pressure spectrum. An important outcome is

the observation of the rapid increase of bulk modulus and the concomitant decrease of compressibility and softness with elevation of pressure, indicative of an increased stiffness of the lattice. With respect to the level of pressure, the authors attribute the decrease of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap from 2.24 eV at zero pressure to 1.72 eV at 25 GPa to the increasing intermolecular orbital overlap. In addition to this, an increase in pressure also contributes to the rise of both electronegativity and electrophilicity and the fall of electronic hardness. Overall, the extensive study illuminates the responses of fullerene to high-pressure conditions

with utility in molecular electronics and nanotechnology, providing a necessary foundation for future applications.

Message: Hi FE, I need help with “Pressure-dependent structural, mechanical, electronic, optical, and thermal properties of fullerene (C₆₀): A first-principles density functional theory study” in “Mechanical Engineering”