Unexpected diradical character and large magnetic spin coupling in modified porphyrins induced by inverting pyrrole rings

2019 ◽  
Vol 21 (31) ◽  
pp. 17209-17220 ◽  
Author(s):  
Qi Wang ◽  
Meiyu Song ◽  
Xinyu Song ◽  
Yuxiang Bu
Keyword(s):  
Magnetic Properties ◽  
Electronic Devices ◽  
Spin Coupling ◽  
Electronic And Magnetic Properties ◽  
Porphyrin Derivatives ◽  
Diradical Character ◽  
Magnetic Spin ◽  
Application Prospects

Porphyrin derivatives with inverted pyrrole rings could exhibit unique diradical character, and their relevant electronic and magnetic properties have great application prospects in terms of electronic devices.

The Electronic and Magnetic Properties of Chemically Decorated Boron Nitride Sheet

2011 ◽  
Vol 130-134 ◽  
pp. 1439-1443
Author(s):  
Qing Zhou ◽  
Wei Jiang ◽  
An Long Kuang ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Density Functional ◽  
Electronic Devices ◽  
Wide Band ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized ◽  
Magnetic Transfer

The electronic and magnetic properties of the boron nitride (BN) sheets with different chemical decoration are investigated using the first-principles plane-wave calculations within density functional theory (DFT). It is demonstrated that bare BN sheets are nonmagnetic semiconductors with wide band gaps, and a metallic–semiconducting–half-metallic transition with a nonmagnetic– magnetic transfer can be realized through chemical decoration. Specifically, BN sheets modified by H with zigzag configuration still behave as semiconductors, while with armchair configuration are metallic. Nevertheless, decorating BN sheets by F or OH with zigzag configuration reveal half-metallic properties, then with armchair configuration present spin-polarized semiconducting characteristics. The results may be of importance in designing BN-based electronic devices for nanoelectronic applications.

Modern zethrene chemistry

2017 ◽  
Vol 95 (3) ◽  
pp. 223-233 ◽  
Author(s):  
Pan Hu ◽  
Jishan Wu
Keyword(s):  
Magnetic Properties ◽  
Physical Properties ◽  
Physical Property ◽  
Open Shell ◽  
Synthetic Methods ◽  
Fundamental Structure ◽  
Electronic And Magnetic Properties ◽  
The Past ◽  
Diradical Character ◽  
Tailored Design

This paper gives a brief summary of zethrene chemistry after the pioneering works by Clar, Mitchell, Sondheimer, and Staab et al. In the past a few years, various synthetic methods and stabilizing strategies have been developed, which have made the synthesis of stable, vertically and laterally extended zethrenes practically achievable. One of the most important discoveries for this type of molecule is their open-shell diradical character, which is the origin of their unique optical, electronic, and magnetic properties. The fundamental structure–diradical character–physical property relationships were investigated, and these studies form the basis for the tailored design of more general open-shell singlet diradicaloids with controllable diradical character and physical properties.

Modulating electronic and magnetic properties of zigzag MoSe2 nanoribbons with different edge structures

2019 ◽  
Vol 109 ◽  
pp. 93-100 ◽  
Author(s):  
Xu Zhao ◽  
Qingqing Yang ◽  
Hui Zhang ◽  
Yonghui Gao ◽  
Haiyang Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties

Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering

2021 ◽  
Vol 129 (15) ◽  
pp. 155104
Author(s):  
Qian Wang ◽  
Nannan Han ◽  
Xuyang Zhang ◽  
Chenhui Zhang ◽  
Xixiang Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Strain Engineering ◽  
Electronic And Magnetic Properties

Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe-CsCl type: Ab initio searching technique with van der Waals corrections

2021 ◽  
pp. 124708
Author(s):  
Prayoonsak Pluengphon ◽  
Prutthipong Tsuppayakorn-aek ◽  
Burapat Inceesungvorn ◽  
Udomsilp Pinsook ◽  
Thiti Bovornratanaraks
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Van Der Waals ◽  
Electronic And Magnetic Properties ◽  
Cscl Type ◽  
Type Ab

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

scholarly journals Electronic and magnetic properties of α−FeGe2 films embedded in vertical spin valve devices

2020 ◽  
Vol 4 (10) ◽  
Author(s):  
Dietmar Czubak ◽  
Samuel Gaucher ◽  
Lars Oppermann ◽  
Jens Herfort ◽  
Klaus Zollner ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Spin Valve ◽  
Electronic And Magnetic Properties
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