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Coordination-induced bond weakening in NiC3: An experimental and theoretical investigation
Zhiling Liu1, Yonghong Yan1, Yufeng Yang1
1School of Chemical and Material Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials, the Ministry of Education, Shanxi Normal University, No. 339, Taiyu Road, Taiyuan, Shanxi 030031, People's Republic of China.
Abstract:
Mass-selected photoelectron velocity-map imaging spectroscopy in conjunction with the density functional theory calculations was employed to investigate the geometrical and chemical bonding properties of NiC3-/0. Both the photoelectron spectrum and photoelectron angular distribution were measured from the spectra, yielding useful geometrical and electronic information about NiC3-/0. The complementary theoretical calculations suggest that the linear and fan-like structures were both populated experimentally in the cluster beam. Further comparative study on the synergistic donor-acceptor interactions in both isomers revealed the side-on coordination-induced bond weakening in the fan-like isomer as compared to the linear isomer. These findings will shed light on the structure-dependent reactivity of transition metal carbides.
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