Noble gas dimers confined inside C₇₀

Area of Science:

• Computational chemistry
• Materials science
• Quantum mechanics

Background:

• Fullerenes, like C70, can encapsulate smaller molecules.
• Noble gas dimers are studied for their unique interactions.

Purpose of the Study:

• Investigate potential energy surfaces for noble gas dimer rotation within a C70 fullerene.
• Determine energy barriers and rotation rates for various noble gas pairs.

Main Methods:

• Computational modeling of potential energy surfaces.
• Quantum chemical calculations for noble gas dimers in C70.
• Basis set superposition error correction for binding energies.

Main Results:

• Stable minima found with noble gas atoms along the fullerene's symmetry axis.
• Energy barriers range from 5-64 kcal mol-1, increasing with noble gas size.
• Rotation rate constants vary widely, from 2.40 × 10^9 s^-1 (He2@C70) to 1.80 × 10^-33 s^-1 (Ar2@C70).

Conclusions:

• Noble gas encapsulation in C70 leads to predictable rotational dynamics.
• The size of noble gas atoms significantly impacts internal rotation barriers and rates.
• Accurate binding energy calculations necessitate correction for basis set superposition error.