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One‐Dimensional Intercalation Compound 2 HgS⋅SnBr 2 : Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations
Author(s) -
Ruiz Eliseo,
Payne Michael C.
Publication year - 1998
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19981204)4:12<2485::aid-chem2485>3.0.co;2-l
Subject(s) - intercalation (chemistry) , molecular dynamics , computational chemistry , ab initio , chemistry , chemical physics , density functional theory , ab initio quantum chemistry methods , materials science , crystallography , molecule , inorganic chemistry , organic chemistry
The one‐dimensional intercalation compound 2 HgS⋅SnBr 2 (figure; white: Hg, light gray: S, dark grey: Sn, and black: Br) is an example of the ability of weak host–guest interactions to induce structural modifications in the HgS host. The stability and dynamic behavior of the intercalation compound and its precursors HgS and SnBr 2 have been analyzed by means of DFT/plane wave calculations. The molecular dynamics simulations facilitate the understanding of the structural rearrangements during the intercalation process.