title: Predicted Formation of H3(+) in Solid Halogen Polyhydrides at High Pressures.
abstract: The structures of compressed halogen polyhydrides HnX (X = F, Cl and n > 1) and their evolution under pressure are studied using ab initio calculation based on density functional theory. HnF (n > 1) are metastable up to 300 GPa, whereas for HnCl (n > 1), four new stoichiometries (H2Cl, H3Cl, H5Cl, and H7Cl) are predicted to be stable at high pressures. Interestingly, triangular H3(+) species are unexpectedly found in stoichiometries H2F with [H3](+)[HF2](-), H3F with [H3](+)[F](-), H5F with [H3](+)[HF2](-)[H2]3, and H5Cl with [H3](+)[Cl](-)[H2] above 100 GPa. Importantly, formation processes of H3(+) species are clearly seen on the basis of comparing bond lengths, bond overlap populations, electron localization functions, and Bader charges as a functions of pressure. Further analysis reveals that the formation of H3(+) species is attributed to the pressure-induced charge transfer from hydrogen atoms to halogen atoms.
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Defang
authors.initials: D
authors.lastname: Duan
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Huang
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Fubo
authors.initials: F
authors.lastname: Tian
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Yunxian
authors.initials: Y
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Da
authors.initials: D
authors.lastname: Li
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Hongyu
authors.initials: H
authors.lastname: Yu
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Bingbing
authors.initials: B
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Wenjing
authors.initials: W
authors.lastname: Tian
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics and ‡State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun 130012, P. R. China.
authors.forename: Tian
authors.initials: T
authors.lastname: Cui