Redox-modulated switching of ferro to antiferromagnetic coupling in endohedral fullerenes: A broken-symmetry approach

被引：3

作者：

Akhtari, Keivan ^{[1
]}

Hassanzadeh, Keyumars ^{[2
]}

Fakhraei, Bahareh ^{[3
]}

Akhtari, Ghazal ^{[1
]}

机构：

[1] Univ Kurdistan, Dept Phys, POB 416, Sanandaj, Iran

[2] Islamic Azad Univ, Young Researchers & Elites Club, Sanandaj, Iran

[3] Kharazmi Univ, Fac Phys, Tehran, Iran

来源：

SYNTHETIC METALS | 2017年 / 227卷

关键词：

Endohedral fullerene; Broken-symmetry; Switching; DFT; DENSITY-FUNCTIONAL THEORY; SINGLE-MOLECULE MAGNET; APPROXIMATION; RADICALS; ENERGY; STATES;

D O I：

10.1016/j.synthmet.2017.03.001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The redox-governed switching potency from ferro to antiferromagnetic coupling and vice versa of three already synthesized endohedral fullerenes N@C60, N@C70 and P@C60 has been studied using the broken symmetry method. The calculated exchange coupling constants for cation and anion forms of N@C60 indicate ferro and antiferromagnetic interactions respectively. In this work, several pure and hybrid functionals were examined on N@C60 to study the amount of Hartree-Fock exact exchange effect in magnetic exchange coupling constant values. Furthermore, the spin density distributions and molecular orbitals shapes have been analyzed to explain the nature of exchange-coupling interactions and their pathways respectively. (C) 2017 Elsevier B.V. All rights reserved.

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页码：1 / 10

页数：10

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