Paper

Lithium-ion dynamics in synthetic quartz studied via the NMR of implanted \\(^8\\)Li\\(^+\\)

MacFarlane, W Andrew, Ticknor, John O, Dunsiger, Sarah R, Fujimoto, Derek, Morris, Gerald D, Stachura, Monika, Karner, Victoria L, Spencer, Signy, Chatzichristos, Aris, Dehn, Martin H, Jang, Z H, McFadden, Ryan M L, Kiefl, Robert F, Cortie, David L

2025

Overview

We report \\(\\)-detected nuclear magnetic resonance (\\(\\)-NMR) measurements of implanted \\(^8\\)Li\\(^+\\) in a synthetic single crystal of \\(\\)-SiO\\(_2\\) (quartz). At 6.55 Tesla, the spectrum is comprised of a large amplitude broad resonance and a quadrupolar multiplet that is only revealed by an RF comb excitation. The quadrupole splitting is surprisingly small, increases with temperature, and provides information on the implantation site. Supercell density functional theory calculations show that the small EFG is consistent with an in-channel interstitial site (Wyckoff 3\\(a\\)). The spin-lattice relaxation is unexpectedly fast and strongly temperature dependent with a diffusive peak above 200 K and a second more prominent relaxation peak at lower temperature. Analysis of the diffusive relaxation yields an activation barrier 178(43) meV for the isolated Li\\(^+\\), in the range of other measurements and calculations. To account for many of the other features of the data, it is suggested that some of the implanted ions trap an electron forming the neutral Li\\(^0\\), which is stable over a narrow range of temperatures.

• Publisher: Cornell University Library, arXiv.org
• Subject: Density functional theory / Fine structure / Ion dynamics / Lithium ions / NMR / Nuclear magnetic resonance / Quadrupoles / Quartz / Single crystals / Spin-lattice relaxation / Temperature / Temperature dependence