Structural and dynamical studies of CH-pi bonded CH4-C6H6 dimer by ultrafast intermolecular Coulombic decay

Zhou Jiaqi; Jia Shaokui; Xue XiaoruiHao XintaiZeng QingruiWang XingRen Xueguang

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Structural and dynamical studies of CH-pi bonded CH4-C6H6 dimer by ultrafast intermolecular Coulombic decay

机译：Structural and dynamical studies of CH-pi bonded CH4-C6H6 dimer by ultrafast intermolecular Coulombic decay

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The inner-valence ionization and fragmentation dynamics of CH4-C6H6 dimer induced by 200 eV electron impact is studied utilizing a multi-particle coincidence momentum spectroscopy. The three-dimensional momentum vectors and kinetic energy release (KER) of the CH4 (+)+C6H6 (+) ion pairs are obtained by coincident momentum measurement. Our analysis on the absolute cross sections indicates that the intermediate dication CH4 (+)-C6H6 (+) is preferentially produced by the removal of an inner-valence electron from CH4 or C6H6 and subsequent relaxation of ultrafast intermolecular Coulombic decay followed by two-body Coulomb explosion. Combining with ab initio molecular dynamics (AIMD) simulations, the real-time fragmentation dynamics including translational, vibrational and rotational motions are presented as a function of propagation time. The revealed fragmentation dynamics are expected to have a potential implication for crystal structure imaging with various radiation sources.

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《Nanotechnology》 |2023年第16期|共7页
作者
Zhou Jiaqi; Jia Shaokui; Xue XiaoruiHao XintaiZeng QingruiWang XingRen Xueguang;
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Xi An Jiao Tong Univ;

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正文语种英语
中图分类特种结构材料;
关键词
CH-pi interaction; CH4-C6H6 dimer; intermolecular Coulombic decay; molecular structure; ab initio molecular dynamics simulation; multi-particle coincidence momentum spectroscopy; INITIO MOLECULAR-DYNAMICS; ELECTRON MOMENTUM SPECTROSCOPY; RAY-INDUCED DECOMPOSITION; RADIATIVE CHARGE-TRANSFER; LOW-ENERGY ELECTRONS; CENTER-DOT-PI; X-RAY; AB-INITIO; DENSITY-MATRIX; GAUSSIAN-ORBITALS;

Structural and dynamical studies of CH-pi bonded CH4-C6H6 dimer by ultrafast intermolecular Coulombic decay

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