Boronated holey graphene: a case of 2D ferromagnetic metal

文献情報

出版日 2019-09-10

DOI 10.1039/C9CP02936B

インパクトファクター 3.676

著者

Dhani Nafday, Hong Fang, Puru Jena

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要旨

In search of new candidates for two-dimensional ferromagnets, we consider boronated monolayer holey graphene (C2B), akin to recently synthesized and extensively studied nitrogenated monolayer holey graphene (C2N). In contrast to C2N which is semiconducting and nonmagnetic, our first-principles calculations show that C2B is metallic and ferromagnetic. The microscopic origin of this interesting behavior is found to be related to the hole doping of π–π* network of C–B which produces metallicity while the unpaired electron on the dangling bond of sp2 hybridized state of two-coordinated B produces magnetism. Calculated cohesive energy of boronated holey graphene indicates that the formation of this structure is energetically feasible as is the case with its nitrogenated counterpart. The dynamic and thermal stability of the predicted boronated holey graphene are checked in terms of phonon calculations and finite temperature molecular dynamics simulations. We further investigate the electronic and magnetic properties of embedded transition-metal single atom and pairs on C2B and C2N structures.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Boronated holey graphene: a case of 2D ferromagnetic metal

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