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Theoretical Calculation of the Vibrational modes in Ge46 Clathrate and Related MxGayGe46-y Type Clathrates
Published online by Cambridge University Press: 10 February 2011
Abstract
We have calculated theoretically the vibrational modes of the type-I Ge46 clathrate and some related Zintl phase structures MxGayGe46-y using ab initio density functional theory. The vibrational modes of pure Ge46 (without guest species) are compared to the MxGayGe46-y structures, and it is found that small metal atoms (e.g. Na) have vanishing restoring force in the large cage, while the larger alkali-earth metal Ba has a restoring force constant less than 10% of that of the a framework atom. This makes them ideal “rattler” systems.
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- Copyright © Materials Research Society 1999
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