|First principles study of magnetism induced by topological frustration of bowtie-shaped graphene nanoflake|
|Ge Y; Ji JL; Shen ZZ; Zhang Q; Jian AQ; Duan QQ; Wang C(王超); Jiang J; Zhang WD; Sang SB
|Abstract||Fine-tuning magnetic states by understanding topological frustration inducing magnetic mechanism should allow greater flexibility for the design of graphene-based spintronics. Based on first-principles calculations, it is predicted that bowtie-shaped graphene nanoflake (GNF) is of spin-polarized ground state exhibiting antiferromagnetic (AFM) ordering between two individual triangular GNFs. It is demonstrated that strength of antiferromagnetic coupling of both symmetric and asymmetric bowtie-shaped GNF displays strong zero-energy-state-orientated behavior due to non-trivial nature of topological frustration, with implications for designing graphene nanostructures with predefined magnetic states. It also proposes a specific example of structures that can serve as nanoscale molecular logic gates composed by asymmetric bowtie-shaped GNFs units, which augment the special antiferromagnetic function through structural configuration of multi-bowtie-shaped GNFs. (C) 2017 Elsevier Ltd. All rights reserved.|
|WOS Keyword||MOLECULAR-ORBITAL METHOD
; QUANTUM DOTS
; ARMCHAIR EDGES
|WOS Research Area||Chemistry
; Materials Science
|WOS Subject||Chemistry, Physical
; Materials Science, Multidisciplinary
|Funding Organization||863 project(2015AA042601)
; National Science Foundation of China(51705354
; Basic Research Project of Shanxi Province(2015021092)
; Graduate student education innovation project of Shanxi(2017SY062)
Ge Y,Ji JL,Shen ZZ,et al. First principles study of magnetism induced by topological frustration of bowtie-shaped graphene nanoflake[J]. CARBON,2018,127:432-436.
Ge Y.,Ji JL.,Shen ZZ.,Zhang Q.,Jian AQ.,...&Sang SB.(2018).First principles study of magnetism induced by topological frustration of bowtie-shaped graphene nanoflake.CARBON,127,432-436.
Ge Y,et al."First principles study of magnetism induced by topological frustration of bowtie-shaped graphene nanoflake".CARBON 127(2018):432-436.