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• W2065549656 abstract "We present Generalized Gradient Corrected Density Functional Theory (DFT) calculations of the static and dynamic properties of stage-I potassium and potassium-ammonia graphite intercalation compounds KC8 and KC24(NH3)x, with x = 0, 1, 2, 3, 4, 4.5, 5. For each system, a full geometry optimization was carried out, and finite temperature first-principle molecular dynamics (FPMD) simulations were performed on a selected number of compounds (KC8, KC24, KC24(NH3)4, and KC24(NH3)5) in the temperature range 373−573 K and overall simulation times of 2−4 ps. K was found to adsorb preferentially above C6 rings and, typically, to diffuse parallel to the ab-plane at finite temperature. In addition, a slow oscillatory motion perpendicular to the carbon layers was observed, with K residing in turn closer to one or another carbon plane. We speculate on these findings in their connection with the electronic properties of potassium-ammonia intercalates in the vicinity of the metal−nonmetal transition at x ≃ 4.3." @default.
• W2065549656 created "2016-06-24" @default.
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• W2065549656 date "2002-01-18" @default.
• W2065549656 modified "2023-10-14" @default.
• W2065549656 title "Structure and Short Timescale Ion Dynamics of Potassium-Ammonia Graphite Intercalation Compounds" @default.
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• W2065549656 doi "https://doi.org/10.1021/jp012466p" @default.
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