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The structural phase transitions in alkali metal fullerenes

✍ Scribed by H. Tatarenko; V. Loktev


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
198 KB
Volume
235-240
Category
Article
ISSN
0921-4534

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Order–Disorder Structural Phase Transiti
✍ Jianjun Liu; Chun-gang Duan; W.N. Mei; R.W. Smith; J.R. Hardy πŸ“‚ Article πŸ“… 2002 πŸ› Elsevier Science 🌐 English βš– 385 KB

Order+disorder structural phase transitions in alkali perchlorates MClO 4 (M ‫؍‬ Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon+Kim modi5ed electron gas formalism extended to molecular ions. The simulations yield 5rst-or