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New J. Chem. 45, 21844 (2021)

The reactivity of Nbn+ clusters with acetylene and ethylene to produce a cubic aromatic metal carbide Nb4C4+

Wen Ganab, Benben Huangab, Mengzhou Yangab, Lijun Genga, Zhixun Luo*ab and  Klavs Hansenc

a Beijing National Laboratory for Molecular Science, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China

b University of Chinese Academy of Sciences, Beijing 100049, China

c Center for Joint Quantum Studies and Department of Physics, School of Science, Tianjin University, 92 Weijin Road, Tianjin 300072, China

zxluo@iccas.ac.cn

Abstract

The study of clusters with strongly size-dependent properties has attracted extensive attention due to their potential applications in building new materials. Utilizing a home-made multiple-ion laminar flow tube reactor in tandem with a customized triple quadrupole mass spectrometer, we have studied the reactions of niobium cationic clusters with acetylene and ethylene. It is observed that dehydrogenation dominates the reaction process, and Nb4C4+ shows up prominently in the mass spectra. Quantum chemistry calculations reveal that the most stable structure of Nb4C4+ corresponds to a slightly distorted cubic structure with D2d symmetry, with reasonable stability pertaining to its cubic aromaticity. We illustrate the dehydrogenation reaction paths of Nb4+ + 2C2H2 to form the prominent Nb4C4+ product, along with the highly exothermic reactions to produce H2.

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Center for Joint Quantum Studies, School of Science, Tianjin University     Address : Yaguan Road 135, Jinnan District, 300350 Tianjin, P. R. China