Encapsulation effects on the structure and stability of O3, SO2, S2O, and S3 in C60, C70, and C80 fullerenes.

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-01-23 DOI:10.1016/j.comptc.2025.115096

Vishal Sharma, Vasu Nagpal, Aniruddha Chakraborty

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Abstract

Density functional theory computations were conducted for O₃@C_n, SO₂@C_n, S₂O@C_n, and S₃@C_n (n = 60, 70, and 80) to examine the confinement effects on the structure and relative stability of the open and cyclic forms of O₃, SO₂, S₂O, and S₃. Our study reveals that the energy gap between open and cyclic forms of O₃, SO₂, and S₂O is significantly reduced inside the C₆₀ cage, however, the open form remains energetically more favorable. Conversely, the relative stability of the open and cyclic forms of S₃ changes inside the cages (C₆₀, C₇₀, and C₈₀), with the cyclic form becoming more stable which is less stable in the isolated state. Unlike O₃, OSO (or OOS), and SSO, open structure of S₃ and SOS transform into cyclic inside the C₆₀ cage. The guest species effect on E_gap of host cages and charge transfer between the host cage and guest species are also discussed.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.