First principles study of magnetism induced by topological frustration of bowtie-shaped graphene nanoflake

被引：15

作者：

Ge, Yang ^{[1
,2
]}

Ji, Jianlong ^{[1
,2
]}

Shen, Zhizhong ^{[1
,2
]}

Zhang, Qiang ^{[1
,2
]}

Jian, Aoqun ^{[1
,2
]}

Duan, Qianqian ^{[1
,2
]}

Wang, Chao ^{[3
]}

Jiang, Jun ^{[4
]}

Zhang, Wendong ^{[1
,2
]}

Sang, Shengbo ^{[1
,2
]}

机构：

[1] Taiyuan Univ Technol, MicroNano Syst Res Ctr, Key Lab Adv Transducers & Intelligent Control Sys, Minist Educ, Taiyuan 030024, Shanxi, Peoples R China

[2] Taiyuan Univ Technol, Coll Informat Engn, Taiyuan 030024, Shanxi, Peoples R China

[3] Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China

[4] Beijing Comp Ctr, Beijing 100094, Peoples R China

来源：

CARBON | 2018年 / 127卷

基金：

美国国家科学基金会;

关键词：

MOLECULAR-ORBITAL METHOD; QUANTUM DOTS; ARMCHAIR EDGES; ZIGZAG;

D O I：

10.1016/j.carbon.2017.11.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：432 / 436

页数：5

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