Structures, electronic properties, and superconductivities of alkaline-earth metal-doped phenanthrene and charge transfer characteristics of metal-doped phenanthrene,Physical Chemistry Chemical Physics

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Structures, electronic properties, and superconductivities of alkaline-earth metal-doped phenanthrene and charge transfer characteristics of metal-doped phenanthrene
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-09-29 , DOI: 10.1039/d0cp04020g
Lei Gao _{1,

2,

3} , Guo-Hua Zhong _{3,

4,

5,

6,

7} , Hai-Qing Lin _{1,

2,

3}

Affiliation

To find potential alkaline-earth metal-doped aromatic superconductors and clarify the origin of superconductivity in metal-doped phenanthrene (PHN) systems, we have systematically investigated the crystal and electronic structures of bivalent metal (Mg, Ca, Sr and Ba)-doped PHNs by first-principles calculations. The results show that only Ba_1.5PHN can satisfy the conditions of both thermodynamic stability and metallization. We predicted that Ba_1.5PHN is superconducting with the critical temperature of 5.3 K. Based on the metal atomic radius and electronegativity and combined with monovalent metal- and trivalent metal-doped PHNs, the relations among charge transfer, metallization, and superconductivity were analyzed. The results indicate that the electronegativity of the metal element rather than the atomic radius is predominant in the charge transfer and superconductivity of metal-doped phenanthrene.

中文翻译：

碱土金属掺杂菲的结构，电子性能和超导性以及金属掺杂菲的电荷转移特性

为了找到潜在的碱土金属掺杂芳族超导体并弄清金属掺杂菲（PHN）系统中的超导电性的起源，我们系统地研究了掺杂二价金属（Mg，Ca，Sr和Ba）的晶体和电子结构通过第一性原理计算PHN。结果表明，只有Ba _1.5 PHN可以同时满足热力学稳定性和金属化条件。我们预测Ba _1.5PHN在5.3 K的临界温度下超导。基于金属原子半径和电负性，并结合单价金属和三价金属掺杂的PHN，分析了电荷转移，金属化和超导性之间的关系。结果表明，金属元素的电负性而不是原子半径在掺杂金属的菲的电荷转移和超导电性中占主导地位。

更新日期：2020-10-19

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