Chemical analysis of superconducting phase in K-doped picene

Kambe, Takashi; Nishiyama, Saki; Nguyen, Huyen; Terao, Takahiro; Izumi, Minoru; Sakai, Yusuke; Zheng, Lu; Goto, Hidenori; Itoh, Yugo; Onji, Taiki; Kobayashi, Tatsuo; Sugino, Hisako; Gohda, Shin; Okamoto, Hideki; Kubozono, Yoshihiro

doi:10.1088/0953-8984/28/44/444001

Cited by 7 publications

(8 citation statements)

References 30 publications

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“…However, the unit cell is always made up of two organic molecules during intercalation of K atoms. From the optimized structures, we found that the intercalation of potassium ions caused the rotation of organic molecules, K atoms preferentially fill the pore region in the intralayer, and K atoms gradually occupy the interlayer region with the increase in K atoms during the intercalation of K atoms, which are in good agreement with previous investigations. ,,− …”

Section: Results and Discussionsupporting

confidence: 90%

“…For K-intercalated PPP (K x PPP), the binding energy ( E b ) can reflect the difficulty and stability of the formation of the system. Referring to previous reports, , the binding energy is defined as where E PPP and E K x PPP are the total energy of pristine and K-intercalated PPP (C 12 H 10 or C 18 H 14 ), respectively. x represents the K content per PPP molecule.…”

Section: Results and Discussionmentioning

confidence: 99%

“…27,28,43−45 For K-intercalated PPP (K x PPP), the binding energy (E b ) can reflect the difficulty and stability of the formation of the system. Referring to previous reports, 26,43 the binding energy is defined as…”

Section: Resultsmentioning

confidence: 99%

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Poly-p-phenylenes as Novel Bulk-type Anode Materials for Potassium-Ion Batteries: A First-Principles Study

Hai

Lü

et al. 2020

J. Phys. Chem. C

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Because of the high voltage and low cost, potassium-ion batteries have become a hotspot in the research of rechargeable batteries. In this paper, the electrochemical properties of poly-p-phenylenes are studied based on first-principles calculations. Poly-p-phenylenes are predicted to be promising intercalation-type anode materials for potassium-ion batteries that are superior to graphite. The results show that potassium ions can intercalate into poly-p-phenylenes without significant phase change. The anode is predicted to have a small volume expansion ratio of <60% and a high theoretical specific capacity of >800 mA h/g. The electron transfer from potassium to organic molecules results in a good electrical conductivity and a low average open-circuit voltage. Additionally, the low diffusion barrier of potassium ions in poly-p-phenylenes implies a rapid charge/discharge rate performance. Our results suggest that poly-p-phenylenes are promising anode materials for potassiumion batteries.

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Section: Results and Discussionsupporting

confidence: 90%

Section: Results and Discussionmentioning

confidence: 99%

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Poly-p-phenylenes as Novel Bulk-type Anode Materials for Potassium-Ion Batteries: A First-Principles Study

Hai

Lü

et al. 2020

J. Phys. Chem. C

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“…There are many papers dealing with the intercalation of picene with alkali or alkaline earth metals 1,7,[24][25][26][27][28][29][30][31][32][33][34][35][36] . None of them has considered the band structure of a slipped parallel arrangement of picene molecules.…”

Section: B Comparison With X3picene Compounds (X = K Cs)mentioning

confidence: 99%

Prediction of a metallic phase for Cs3Pentacene compound

Guijarro¹,

Vergés²

2018

Mater. Res. Express

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New possible structures for the compounds formed by intercalation of an alkali metal into a molecular crystal formed by polycyclic aromatic hydrocarbon (PAH) molecules have been theoretically searched for. Among them, a crystalline framework in which PAH molecules show a slipped parallel geometry provides an interesting alternative to the usual herringbone arrangement shown by pristine crystal structures of PAHs. While these different crystalline structures are energetically unfavorable for potassium alloying, they are energetically preferred at the highest cesium load (3:1 stoichiometry). The most remarkable feature of the proposed structure is the avoidance of the magnetic instability that leads to insulating phases of herringbone crystals when a 3:1 proportion of metal-Picene is reached. After the evaluation of the corresponding energies of formation, a robust metallic scenario is found for Cs3Pentacene, making it possible the observation of superconductivity.

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“…Superconductivity in potassium-doped picene (C 22 H 14 ) with the transition temperature of 18 K was first reported in 2010, [1][2][3] In subsequent experiments, phenanthrene, coronene, dibenzopentacene, chrysene, anthracene and pentacene, as well as metal dopants, were employed to synthesize the samples to explore the superconductivity. [4][5][6][7][8][9][10][11][12] Very Recently, Xiao-Jia Chen's group reported potassium-doped p-terphenyl superconductor with surprisingly high transition temperatures of 43 Kelvin and 123 Kelvin. [13] Rosseinsky's group and Arčon's group synthesized the crystalline K 2 pentacene, K 2 picene and triphenylide-Based K 2 (C 18 H 12 ) 2 (DME), and the spin liquid state arising purely from carbon π electrons were reported.…”

Section: Introductionmentioning

confidence: 99%

Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method

et al. 2019

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By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 orbitals of two phenanthrene molecules in a unit cell, and the cylinder-like Fermi surface along the Γ -Z direction reflects the two-dimension character of metallic conduction of K/Ba-codoped phenanthrene. Compared to K-doped phenanthrene, K/Ba-codoping can donate more electrons to molecule to modify the electronic structure,while the intercalation of dopants does not result in the large distortion of molecule. (KBa)1phenanthrene is a magnetic metal with the spin moment of 0.32 µB per each molecule, and unexpectedly, the spins gather in one edge of molecule rather than a uniform distribution on the whole molecule. Our results demonstrate that codoping of monovalent and bivalent metals is an effective approach to modulate the electronic properties of metal-doped hydrocarbons.

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Chemical analysis of superconducting phase in K-doped picene

Cited by 7 publications

References 30 publications

Poly-p-phenylenes as Novel Bulk-type Anode Materials for Potassium-Ion Batteries: A First-Principles Study

Poly-p-phenylenes as Novel Bulk-type Anode Materials for Potassium-Ion Batteries: A First-Principles Study

Prediction of a metallic phase for Cs3Pentacene compound

Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method

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