Details

Autor(en) / Beteiligte

• Jha, Ruchi
• Kumar Chattaraj, Pratim

Titel

Effect of confinement on the structure, stability and aromaticity of Be32

Ist Teil von

• Chemical physics letters, 2023-04, Vol.816, p.140390, Article 140390

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •Confinement sometimes introduces desirable changes in the properties of chemical systems.•Be32− system exhibits many isomers, linear and cyclic.•In isolated state cyclic isomer is more stable.•In the confined state (inside fullerene cages of varied size) the linear isomer is found to be more stable. The structure, stability and isomerization of Be3−2 system inside confinement of varied sizes (C60, C70 and C80) has been investigated with the help of CDFT based reactivity descriptors along the IRC as well as along the time. Our study reveal that the tendency of linear Be3−2 system to get transformed into the cyclic Be3−2, which is more stable in the isolated state is lost inside confined environment. Although the linear structure becomes bent inside the confinement as shown by the time dynamics simulation, the complete D3h structure can’t be achieved.