Formation of noble-gas dimers within fullerene’s confinement

Journal of Material Sciences & Engineering

ISSN: 2169-0022

Open Access

Formation of noble-gas dimers within fullerene’s confinement

International Conference and Exhibition on Mesoscopic & Condensed Matter Physics

June 22-24, 2015 Boston, USA

Eugene S Kryachko and Timofii Yu Nikolaienko

Bogolyubov Institute for Theoretical Physics, Ukraine

Posters-Accepted Abstracts: J Material Sci Eng

Abstract :

Van der Waals (vdW) He2 diatomic trapped inside buckminsterfullereneâ??s, C60, void and preserved its diatomic bonding is itself a controversial phenomenon due to a smallness of a void diameter comparing to the He-He equilibrium distance. Using vdWcorrected density functional approaches (hybrid DFT M06-2X and ORCA package), we propound a computational approach, including smaller fullerenes, C20 and C28, to demonstrate that encapsulation of He2 inside the studied fullerenes exhibits an interesting quantum behavior resulting in a binding at shorter, non-vdW internuclear distances, and develop a computational model to interpret these He-He bonding patterns in terms of Baderâ??s Atom-in-Molecule theory (AIM). We also conjecture a computational existence of He2@C60 on a solid basis of its theoretical UV absorption spectrum and a comparison with that of C60.

Biography :

Eugene S Kryachko has completed his PhD from Bogolyubov Institute for Theoretical Physics of the National Academy of Science of Ukraine. For about 20 years he worked abroad after receiving the Alexander v. Humboldt Fellowship in 1988 in LMU (Munich). He is the leading research scientist in the Department of Computational Methods in Theoretical Physics in Kiev. He has published more than 250 papers in reputed journals and serving as an Editorial Board Member of some of them.


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