Ti12Xe: A twelve-coordinated Xe-containing molecule

A twelve-coordinated Xe-containing molecule Ti12Xe has been predicted by DFT calculations with quasi-icosahedral symmetry. Structural and NBO analyses show the chemical bonding exists between the central Xe atom and peripheral Ti atoms, which leads to the high stability of the molecule to a considerable degree. First principle molecular dynamics simulations further reveal the particularly high thermal stability of Ti12Xe up to 1500 K. This unique species may disclose new physics and chemistry of xenon element and stir interest in the Xe-transition metal cluster physics and chemistry. (C) 2017 Elsevier B.V. All rights reserved.