Progress has been made in the construction and reliable prediction of interstellar fullerene infrared spectroscopy databases

The discovery of fullerene C60 originated from the exploration of interstellar carbon materials, and Professor Kroto, who won the 1996 Nobel Prize in Chemistry, proposed in the late 1980s that fullerenes can exist in interstellar space by reacting with other interstellar molecules/ions through ion-molecule or molemole-molecule reactions to form fullerene derivatives. In fact, researchers have synthesized hundreds of fullerene derivatives by chemical or physical methods. Then, how to confirm fullerene derivatives and which fullerene derivatives exist in interstellar space is still a very challenging problem.

Based on this, Professor Gaolei Hou of Xi’an Jiaotong University and a number of research teams used the self-developed mass spectrometry-spectroscopic combination experimental technology to measure for the first time the high-resolution infrared spectrum of the gas phase fullerene-metal complex in the range of 6-25 microns, and through the comparison and analysis of the astronomical observation spectrum obtained by the Spitzer space telescope, it was found that the fullerene-metal complex can potentially contribute to the interstellar unrecognized infrared emission band and the diffuse interstellar spectrum.

The vibration frequencies of the seven fullerene species are compiled as the VibFullerene dataset. (Photo courtesy of the research group)

Recently, on the basis of the above work, Professor Gaolei Hou’s team compiled the vibration frequencies of seven fullerene species, including C60, C60+, C60H+, C60O+, C60OH+, C70 and C70H+, as the VibFullerene dataset. The researchers used density functional theory to statistically analyze more than 90 frequency data in the VibFullerene dataset, and on the basis of comprehensive consideration of computational cost and computational reliability, they obtained frequency correction factors suitable for reliable prediction of infrared spectra of fullerene species at various commonly used theoretical calculation levels. The researchers compared the theoretical infrared spectra of the fullerene-metal complex corrected by the obtained correction factor with the experimental measurement spectrum, and found that the theory and experiment were in good agreement, which showed the rationality of the study to construct the VibFullerene dataset and the reliability of the obtained frequency correction factor.

The above research results were recently published in the internationally renowned astronomical journal Monthly Notices of the Royal Astronomical Society. Professor Gaoli Hou of the School of Physics of Xi’an Jiaotong University designed and led the study, and the corresponding author of the paper, and doctoral student Xu Jianzhi was the first author of the paper. The research was supported by the cooperation and support of Professor Aigen Li of the University of Missouri, an internationally renowned astrophysicist, and Li Xiaohu, a researcher at the Xinjiang Astronomical Observatory of the Chinese Academy of Sciences. The School of Physics of Xi’an Jiaotong University and the Key Laboratory of Non-equilibrium Synthesis and Functional Regulation of Matter of the Ministry of Education are the corresponding authors of the paper, and the research work has been supported by the National Natural Science Foundation of China and the “Young Top Talents Support Program” of Xi’an Jiaotong University. (Source: Yan Tao, China Science News)

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