Abstract
A series of Li@BCN models were systematically investigated to explore the physical origin of the interaction between lithium atoms and BCNs. Theoretical results show that the crucial electron population in the BCNs of Li@B-BCN and Li@N-BCN series is dramatically different. As results, the first hyperpolarizability of Li@B-BCN series increases with the increase of carbon proportion whereas that of Li@N-BCN series significantly decreases with the increase of carbon proportion. The results indicate that the physical properties of Li@BCN models are significantly dependent on the different chemical environment of the tube termination.
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