Superexchange Mechanism in Coupled Triangulenes Forming Spin-1 Chains

被引:7
作者
Saleem, Yasser [1 ]
Steenbock, Torben [1 ]
Alhadi, Emha Riyadhul Jinan [2 ]
Pasek, Weronika [2 ]
Bester, Gabriel [1 ]
Potasz, Pawel [2 ]
机构
[1] Univ Hamburg, Inst Phys Chem, D-20146 Hamburg, Germany
[2] Nicolaus Copernicus Univ, Inst Phys, Fac Phys Astron & Informat, PL-87100 Torun, Poland
关键词
spin; magnetism; graphene; quantumdots; two-dimensional materials;
D O I
10.1021/acs.nanolett.4c01604
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. (), originates from a superexchange mechanism. This process, mediated by intertriangulene states, opens the possibility to control parameters in the effective bilinear-biquadratic spin model. We start from the derivation of an effective tight-binding model for triangulene chains using a combination of tight-binding and Hartree-Fock methods fitted to hybrid density functional theory results. Next, correlation effects are investigated within the configuration interaction method. Our low-energy many-body spectrum for N-Tr = 2 and N-Tr = 4 triangulene chains agree well with the bilinear-biquadratic spin-1 chain antiferromagnetic model when indirect coupling processes and superexchange coupling between triangulene spins are taken into account.
引用
收藏
页码:7417 / 7423
页数:7
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