Absorption spectroscopic properties of AgSiO cluster: a time-dependent density functional theory study

Area of Science:

• Computational Chemistry
• Materials Science
• Spectroscopy

Background:

• Silver-Silicon-Oxide (AgSiO) is a compound with potential applications in materials science.
• Understanding the ground state structure of AgSiO is essential for predicting its properties and reactivity.

Purpose of the Study:

• To determine the stable ground state structure of AgSiO isomers.
• To investigate the electronic and optical properties of AgSiO, including absorption spectra, transition energies, and oscillator strengths.

Main Methods:

• Time-dependent density functional theory (TD-DFT) was employed to calculate absorption spectra.
• Relativistic effective core potential methods were utilized for accurate electronic structure calculations.
• Binding energies and experimental data were considered to validate the findings.

Main Results:

• The study identified an obtuse triangular structure as the ground state for AgSiO.
• A specific Ag-Si-O bond angle of 119 degrees was determined for the stable structure.
• Calculated absorption spectra and transition energies provide insights into AgSiO's electronic transitions.

Conclusions:

• The obtuse triangular structure is confirmed as the ground state of AgSiO based on computational and experimental evidence.
• The findings provide a fundamental understanding of AgSiO's structural and electronic properties.
• This research serves as a basis for further investigations into AgSiO-based materials.