Designing hybrid materials with advanced optical properties using superalkali M 3 O (M = Li, Na, and K) and isoelectronic species of cyclo[18]carbon (B 6 C 6 N 6 and B 9 N 9 )
Abstract
The geometric, electronic, and optical properties of hybrid materials M 3 O@B 6 C 6 N 6 and M 3 O@B 9 N 9 (M = Li, Na, and K) were studied systematically using (time-dependent) density functional theory and wavefunction analysis.
Fields of Study & Subjects
Boron Compounds in Chemistry
Boron and Carbon Nanomaterials Research
Organoboron and organosilicon chemistry
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 6
- Pages
- 3975–3983
- Publication date
- 1 January 2026
- Language
- EN