Light-harvesting function through one-by-one electron and hole transfer in a methane-lithium system

Area of Science:

• Quantum Chemistry
• Materials Science
• Chemical Physics

Background:

• Understanding electron transfer dynamics is crucial for designing novel materials and chemical processes.
• Methane (CH4) and dilithium (Li2) are fundamental molecules with distinct electronic properties.

Purpose of the Study:

• To investigate the electron and hole transfer mechanisms between CH4 and Li2.
• To explore the influence of molecular dynamics and initial energy on transfer probability.

Main Methods:

• Semiclassical molecular dynamics simulations were employed.
• Time-dependent local density approximation (TDLDA) within time-dependent density functional theory (TDDFT) was utilized.

Main Results:

• One-by-one electron and hole transfer from CH4 to Li2 was observed upon excitation of CH4.
• Transfer probability was low for fixed molecules but significantly increased with free molecular relaxation.
• An initial kinetic energy of 1 eV for Li2 also enhanced the transfer probability.

Conclusions:

• Molecular motion and initial energy play a critical role in facilitating electron and hole transfer between CH4 and Li2.
• These findings provide insights into charge transfer dynamics at the molecular level, relevant for photochemistry and materials science.