This research examines the structures and bonding properties of scandium and lanthanum clusters, revealing significant ionization energies and polar covalent bonding.
Understanding the fundamental properties of transition metal-carbide clusters is essential for advancing research in metal-carbide-based materials and devices. In this study, scandium and lanthanum trimer dicarbides (Sc3C2 and La3C2) are synthesized in laser ablation metal cluster beams and characterized by mass analyzed threshold ionization (MATI) spectroscopy. The MATI spectra yield precise ionization energies of the neutral clusters and vibrational frequencies for both neutral and ionic species. Spectroscopic measurements combined with theoretical calculations reveal that both clusters adopt trigonal bipyramid structures, with neutral species in C2v symmetry and their corresponding ions in D3h. The neutral ground states are doublets (2B1), with an unpaired electron localized on two of the three metal atoms. Ionization removes this metal-based electron and yields singlet ions (1A1′). The metal–carbon bonding is predominantly polar covalent in character. Comparison between free Sc3C2 and the same cluster encapsulated within a C80 fullerene highlights significant encapsulation effects on the cluster's geometric, electronic, and dynamic properties.
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Wu et al. (2025) studied this question.
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