title: Force-field parameters for beryllium complexes in amorphous layers.
abstract: Unknown force-field parameters for metal organic beryllium complexes used in emitting and electron transporting layers of OLED structures are determined. These parameters can be used for the predictive atomistic simulations of the structure and properties of amorphous organic layers containing beryllium complexes. The parameters are found for the AMBER force field using a relaxed scan procedure and quantum-mechanical DFT calculations of potential energy curves for specific internal (angular) coordinates in a series of three Be complexes (Bebq2; Be(4-mpp)2; Bepp2). The obtained parameters are verified in calculations of some molecular and crystal structures available from either quantum-mechanical DFT calculations or experimental data. Graphical Abstract Beryllium complexes in amorphous layersᅟ.
authors.affiliation: Laboratory of Quantum Chemistry and Molecular Simulation, Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, building 1, Moscow, 119421, Russia.
authors.forename: Svetlana
authors.initials: S
authors.lastname: Emelyanova
authors.affiliation: Laboratory of Quantum Chemistry and Molecular Simulation, Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, building 1, Moscow, 119421, Russia.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Chashchikhin
authors.affiliation: Laboratory of Quantum Chemistry and Molecular Simulation, Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, building 1, Moscow, 119421, Russia. bagaturyants@gmail.com.|Department of Condensed Matter Physics, Moscow Engineering Physics Institute, National Research Nuclear University, Kashirskoe Shosse 31, Moscow, 115409, Russia. bagaturyants@gmail.com.
authors.forename: Alexander
authors.initials: A
authors.lastname: Bagaturyants
keywords: Beryllium complexes; DFT; Force-field parameters; Multiscale atomistic modeling