Organic single molecular structures for light induced spin-pump devices

ACS Nano. 2013 Feb 26;7(2):1064-71. doi: 10.1021/nn3038622. Epub 2013 Jan 25.


We present theoretical results on molecular structures for realistic spin-pump applications. Taking advantage of the electron spin resonance concept, we find that interesting candidates constitute triplet biradicals with two strongly spatially and energetically separated singly occupied molecular orbitals (SOMOs). Building on earlier reported stable biradicals, particularly bis(nitronyl nitroxide) based biradicals, we employ density functional theory to design a selection of potential molecular spin-pumps which should be persistent at ambient conditions. We estimate that our proposed molecular structures will operate as spin-pumps using harmonic magnetic fields in the MHz regime and optical fields in the infrared to visible light regime.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Electrons*
  • Light*
  • Magnetic Fields
  • Models, Molecular*
  • Molecular Conformation
  • Organic Chemicals / chemistry*
  • Quantum Theory


  • Organic Chemicals