The pressure-dependent phase transitions of carbon tetra-fluoride are studied both experimentally and theoretically. We report the results of Raman spectroscopy measurements at pressures up to 6 GPa and at room temperature. On the other hand, molecular dynamics simulations on small clusters (108 and 256) were conducted using the Lennard-Jones interaction between the atoms within the framework of the isothermal-isobaric ensemble. Our theoretical predictions agree to a great extent with our and other experimental findings for most of the transitions.
Phase transitions of carbon tetra-fluoride using Raman spectroscopy and molecular dynamics simulations
Ulivi L
2006
Abstract
The pressure-dependent phase transitions of carbon tetra-fluoride are studied both experimentally and theoretically. We report the results of Raman spectroscopy measurements at pressures up to 6 GPa and at room temperature. On the other hand, molecular dynamics simulations on small clusters (108 and 256) were conducted using the Lennard-Jones interaction between the atoms within the framework of the isothermal-isobaric ensemble. Our theoretical predictions agree to a great extent with our and other experimental findings for most of the transitions.File in questo prodotto:
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