Ferroelectric water chains in carbon nanotubes: Creation and manipulation of ordered quantum phases

Author:

Serwatka Tobias1,Roy Pierre-Nicholas1ORCID

Affiliation:

1. Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada

Abstract

Systems composed of molecular rotors are promising candidates as quantum devices. In this work, we employ our recently developed density matrix renormalization group approach to study such a rotor system, namely, linear chains of rotating para-water molecules encapsulated in a (6,5)-carbon nanotube. We show that the anisotropic environment provided by the nanotube breaks the inversion symmetry of the chain. This symmetry breaking lifts the degeneracy of the ground state and leads to a splitting between the left- and right-polarized states. In turn, a ferroelectric phase in nanoscopic systems is created, with a polarization that can be switched in a manner analogous to that of a supramolecular qubit. We present results for a few low-lying states and discuss the effect of external electric fields on the energy splitting and the occurrence of a quantum phase transition.

Funder

Canada Research Chairs

Natural Sciences and Engineering Research Council of Canada

Compute Canada

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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