• 文献标题:   Magnetic Properties of Graphene Quantum Dots Embedded in h-BN Sheet
  • 文献类型:   Article
  • 作  者:   MARUYAMA M, OKADA S
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Univ Tsukuba
  • 被引频次:   19
  • DOI:   10.1021/acs.jpcc.5b09882
  • 出版年:   2016

▎ 摘  要

We investigate the energetics and magnetic properties of two graphene dots with triangular shapes embedded in an h-BN sheet. Our first-principles total-energy calculations show that the graphene dots in h-BN prefer the closest interdot spacing as their ground state arrangement. Furthermore, total energy of the heterosheet monotonically increases with increasing interdot spacing and immediately becomes saturated at 0.21 and 0.12 eV for NC and BC borders, respectively, at the interdot spacing of 7.5 angstrom. We also find that ferrimagnetic spin polarization occurs on each graphene dot with S = 1/2 magnetic moment, which are aligned in singlet and triplet arrangement between two dots under interdot spacings of 5.0 angstrom or larger. The spin polarization energy becomes saturated at approximately 100 meV per graphene dot at an interdot spacing of 8.0 angstrom. The spinspin interaction J prefers an antiparallel spin coupling to a parallel one with an energy of 25 meV at an interdot spacing of 5.0 angstrom.