Nikolaienko Tymofii Yu, Kryachko Eugene S
Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, Kyiv, 01601 Ukraine.
Bogolyubov Institute for Theoretical Physics, 14-b, Metrolohichna str., Kyiv, 03680 Ukraine.
Nanoscale Res Lett. 2015 Apr 17;10:185. doi: 10.1186/s11671-015-0871-x. eCollection 2015.
Van der Waals (vdW) He2 diatomic trapped inside buckminsterfullerene's void and preserving its diatomic bonding is itself a controversial phenomenon due to the smallness of the void diameter comparing to the He-He equilibrium distance. 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 we develop a computational model to interpret these He-He bonding patterns in terms of Bader's atom-in-molecule theory. 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.
被困在巴基球空隙内并保持其双原子键合的范德华（vdW）氦分子本身就是一个有争议的现象，因为空隙直径与氦 - 氦平衡距离相比很小。我们提出了一种计算方法，包括使用较小的富勒烯C20和C28，以证明在所研究的富勒烯内封装氦分子表现出有趣的量子行为，导致在更短的非范德华核间距处形成键合，并且我们开发了一个计算模型，根据巴德的分子中的原子理论来解释这些氦 - 氦键合模式。我们还基于其理论紫外吸收光谱并与C60的光谱进行比较，推测了He2@C60在计算上的存在。
