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C5Li7(+) and O2Li5(+) as noble-gas-trapping agents
Sudip Pan1, Maryel Contreras, Jonathan Romero
1Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|January 9, 2013
Summary
Star-shaped lithium clusters demonstrate remarkable noble-gas-trapping capabilities. Their stability is enhanced by external electric fields, making them promising for gas capture applications.
Area of Science:
- Computational Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Noble gases are challenging to capture and store due to their inert nature.
- Superatomic clusters offer unique electronic and structural properties for potential applications.
- Lithium-based clusters, particularly star-shaped ones, have shown promise in various chemical interactions.
Purpose of the Study:
- To investigate the noble-gas-trapping potential of star-shaped C(5)Li(7)(+) and O(2)Li(5)(+) clusters.
- To evaluate the stability of noble-gas-loaded clusters using theoretical methods.
- To explore the influence of external electric fields on cluster stability.
Main Methods:
- Ab initio calculations
- Density Functional Theory (DFT) at MP2 and M05-2X levels
- Utilized 6-311+G(d,p) and 6-311+G(d) basis sets
- Analyzed dissociation energies, reaction enthalpies, and conceptual DFT reactivity descriptors.
Main Results:
- Both C(5)Li(7)(+) and O(2)Li(5)(+) clusters exhibit significant noble-gas-trapping abilities.
- Noble-gas-loaded clusters show considerable stability.
- An external electric field was found to enhance the dissociation energy of the noble-gas-loaded clusters.
Conclusions:
- Star-shaped lithium clusters are effective agents for trapping noble gases.
- The stability of these noble-gas complexes can be tuned with external electric fields.
- These findings suggest potential applications in noble gas storage and separation technologies.
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