Abstract
Nitrogen-rich lithium cluster cation LiN12+ was generated by laser ablation at specific experimental conditions and analyzed by mass spectrometry. Density functional theory calculations were conducted at the M06-2X/6-311+G(d,p) level to search for stable structures of LiN12+ and its neutral counterpart. The results showed that the most stable structure of LiN12+ is in the form of Li(N2)6+ with Oh symmetry, while that of LiN12 is in the form of Li(N2)4(η1-N4) with C2v symmetry. Natural bond orbital analyses revealed that the stability of LiN12+ is mainly due to the ion—induced dipole interactions between the Li+ ion and N2 molecules.
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