Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices
M. Lara-Moreno1,2, J. Alvarez-Hernández1,3, H. Negrín-Yuvero1, J.G. McCaffrey4,and G. Rojas-Lorenzo1
1Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana Ave. Salvador Allende No. 1110, Quinta de los Molinos, La Habana 10400, Cuba
2Université de Bordeaux and CNRS, ISM, UMR 5255, F-33400 Talence, France
3Department of Chemistry, University of Rochester, Rochester, USA
4Department of Chemistry, Maynooth University, National University of Ireland Maynooth, County Kildare, Ireland pos Анотація:
Received January 3, 2019, published online May 28, 2019
A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1P1 ← 1S0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.
Key words: rare gas crystal, atomic and molecular impurities, interatomic potential, spectroscopy.