Structural and dynamical studies of CH- π bonded CH4-C6H6dimer by ultrafast intermolecular Coulombic decay

Jiaqi Zhou; Shaokui Jia; Xiaorui Xue; Xintai Hao; Qingrui Zeng; Xing Wang; Xueguang Ren

doi:10.1088/1361-6528/acb358

Structural and dynamical studies of CH- π bonded CH₄-C₆H₆dimer by ultrafast intermolecular Coulombic decay

Nanotechnology. 2023 Feb 9;34(16). doi: 10.1088/1361-6528/acb358.

Authors

Jiaqi Zhou¹, Shaokui Jia¹, Xiaorui Xue¹, Xintai Hao¹, Qingrui Zeng¹, Xing Wang¹, Xueguang Ren¹

Affiliation

¹ MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China.

PMID: 36645904
DOI: 10.1088/1361-6528/acb358

Abstract

The inner-valence ionization and fragmentation dynamics of CH₄-C₆H₆dimer 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 CH₄or C₆H₆and subsequent relaxation of ultrafast intermolecular Coulombic decay followed by two-body Coulomb explosion. Combining withab initiomolecular 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.

Keywords: CH-π interaction; CH4-C6H6 dimer; ab initio molecular dynamics simulation; intermolecular Coulombic decay; molecular structure; multi-particle coincidence momentum spectroscopy.