A multiscale modelling of naphthalocyanine-based molecular switch | Zendy

Г. Н. Шумкин | Zendy; Maxim N. Popov | Zendy; A. Curioni | Zendy; Teodoro Laino | Zendy

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A multiscale modelling of naphthalocyanine-based molecular switch

Author(s) -

Г. Н. Шумкин,

Maxim N. Popov,

A. Curioni,

Teodoro Laino

Publication year - 2010

Publication title -

procedia computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.334

H-Index - 76

ISSN - 1877-0509

DOI - 10.1016/j.procs.2010.04.021

Subject(s) - metadynamics , molecular dynamics , isomerization , molecular switch , computer science , siesta (computer program) , ab initio , electronic structure , chemical physics , computational chemistry , molecule , ab initio quantum chemistry methods , chemistry , physics , quantum mechanics , catalysis , biochemistry

Ab initio simulations aimed at modelling and interpreting STM induced molecular isomerization of naphthalocyanine molecule are presented. Free energy profile, reaction path and activation energies were obtained using the metadynamics method in the frame of Car-Parrinello Molecular Dynamics (CPMD). We propose a multiscale model of the molecular switch process, based on the Ehrenfest Molecular Dynamics and on the knowledge of the electronic excited states as computed from ab initio calculations. The time evolution of the electronic density during the switch process induced by an external bias potential is calculated exploiting the multiscale model. Simulations were performed on IBM Blue Gene/P supercomputer at Moscow State University

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