Premium
A new method applicable to study solid compounds with multiple polyhedral structures
Author(s) -
Chen Zhenlian,
Li Jun
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24360
Subject(s) - polyhedron , madelung constant , tetrahedron , octahedron , lattice (music) , valence (chemistry) , ion , lattice energy , materials science , physics , combinatorics , crystal structure , mathematics , chemistry , crystallography , quantum mechanics , acoustics
A new direct summation method, named as polyhedron method, is proposed to calculate Madelung energy. This method calculates sums of electrostatic interactions over sets of neutral polyhedron unit pairs rather than conventional ion pairs; this gives Madelung constant in a matrix. With robustly rapid convergence, polyhedron method is generally applicable for complex compounds containing multiple polyhedral building‐blocks and numerical polyhedral connection modes. The matrical analysis suggests face‐sharing between octahedral pairs and edge‐sharing between tetrahedral pairs can be electrostatically stable, against Pauling's third rule. Further, the matrical calculation of Madelung energies offers a unique advantage to evaluate enormous configurations of cation distributions in a given lattice in a high‐throughput manner. That is applicable to study solid solution composites, polymorphism, and defect structures, including but not limited to intermediate phase of delithiated cathode compounds, charge order or antisite defects, and extensively magnetic order. © 2016 Wiley Periodicals, Inc.