Development of a New Interatomic Potential for the Modeling of Ligand Field Effects

Abstract

A new type of interatomic potential, based on the angular overlap model, has been developed in order to model compounds containing "nonspherical" transition metal ions. The parametrized function has been implemented within the computational package GULP. We present full details of the energy and analytical derivatives, as well as the symmetry adaptation of the algorithms. The model has been successfully applied to LaMnO 3 and Mn 2 O 3 , with the Mn-O bond distances within the MnO 6 octahedra and the lattice parameters being reproduced to within 0.33% of those determined experimentally. Both the short-ranged repulsive potential and our new potential parameters were empirically fitted to reproduce the former structure and then successfully transferred to model the latter without modification.

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

“…57 Classical potentials have had better success in replicating the effect where, the Cu 2+ cation is modeled as an aspherical ion with a distorted neighbor shell. 62 This special feature of Cu 2+ cation has also been shown to pose an effect to the Jahn-Teller distortion of [Cu(OH 2 ) 6 ] 2+ molecules. 29 The COMB formalism has two means of replicating asymmetry in the neighbor shell: the Legendre polynomial angle correction and the point dipole model.…”

“…The modeling of CuO is complicated by the symmetry breaking Jahn-Teller distortion that characterizes structures containing d 9 transition metals. 62 The effect cannot be modeled with current DFT implementations. 57 Classical potentials have had better success in replicating the effect where, the Cu 2+ cation is modeled as an aspherical ion with a distorted neighbor shell.…”

Multi-Photon Phosphor Feasibility Research

“…Popular shell model computer codes are GULP for bulk systems [214] and MARVIN for surfaces [215]. Recent examples of this type of simulation include oxygen migration in La 2 NiO 4 [216] and the structure of LaMnO 3 and Mn 2 O 3 [217]. Since Born-type potentials exist to describe many of the demonstrated and potential oxide hosts identified in Table II of the final report for Task 3, defect states of these hosts could be calculated with the empirical approach.…”

Combined Theoretical and Computational Study of Interstrand DNA Guanine–Guanine Cross-Linking by trans-[Pt(pyridine)2] Derived from the Photoactivated Prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2]

“…[31][32][33] Polarizable 34 and solid state 35 versions of LFMM have been implemented and we have estimated that LFMM is up to four orders of magnitude faster than the density functional theory methods which often form the QM part of QM/M simulations.…”