Riccò M, Belli M, Mazzani M, Pontiroli D, Quintavalle D, Jánossy A, Csányi G
Dipartimento di Fisica and Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia, Università di Parma, Via G.Usberti 7/a, 43100 Parma, Italy.
Phys Rev Lett. 2009 Apr 10;102(14):145901. doi: 10.1103/PhysRevLett.102.145901. Epub 2009 Apr 8.
We report on the extraordinary superionic conductivity in the fulleride polymer Li4C60, a crystalline material with no disorder. 7Li, NMR, and dc frequency dependent conductivity show uncorrelated ionic hopping across small energy barriers (DeltaE_{a} approximately 200 meV) and an ionic conductivity of 10;{-2} S/cm at room temperature, higher than in "standard" ionic conductors. Ab initio calculations of the molecular structure find intrinsic unoccupied interstitial sites that can be filled by Li+ cations in stoichiometric Li4C60 even at low temperatures. The low energy required for the occupation of these sites allows a sizable Li+ diffusion above 130 K. The results suggest novel application of lithium intercalated fullerides as electrodes in Li ions batteries.
我们报道了富勒烯聚合物Li4C60中非凡的超离子导电性,这是一种无无序的晶体材料。7Li、核磁共振(NMR)以及与直流频率相关的电导率表明,离子在小能量势垒(ΔEa约为200毫电子伏特)上进行不相关的跳跃,且在室温下离子电导率为10^(-2) S/cm,高于“标准”离子导体。分子结构的从头算计算发现,即使在低温下,化学计量比的Li4C60中也存在可被Li+阳离子填充的固有未占据间隙位点。占据这些位点所需的低能量使得Li+在130 K以上有可观的扩散。这些结果表明锂插层富勒烯在锂离子电池电极方面有新的应用。