English

Hund and anti-Hund rules in circular molecules

Mesoscale and Nanoscale Physics 2017-11-17 v1 Chemical Physics

Abstract

We study the validity of Hund's first rule for the spin multiplicity in circular molecules - made of real or artificial atoms such as quantum dots - by considering a perturbative approach in the Coulomb interaction in the extended Hubbard model with both on-site and long-range interactions. In this approximation, we show that an anti-Hund rule {\it always} defines the ground state in a molecule with 4N4N atoms at half-filling. In all other cases (i.e. number of atoms {\it not} multiple of four, or a 4N4N molecule away from half-filling) both the singlet and the triplet outcomes are possible, as determined {primarily} by the total number of electrons in the system. In some instances, the Hund rule is always obeyed and the triplet ground state is realized {\it mathematically} for any values of the on-site and long range interactions, while for other filling situations the singlet is also possible but only if the long-range interactions exceed a certain threshold, relatively to the on-site interaction.

Keywords

Cite

@article{arxiv.1711.06001,
  title  = {Hund and anti-Hund rules in circular molecules},
  author = {M. Nita and M. Tolea and D. C. Marinescu and A. Manolescu},
  journal= {arXiv preprint arXiv:1711.06001},
  year   = {2017}
}

Comments

8 pages, 2 figures, 2 tables