Session W11 - Fullerenes: Superconductivity, Electronic and Structural Properties.
FOCUS session, Friday morning, March 22
104, Indiana Convention Center
Clathrates are a class of unique structural frameworks containing open, fullerene-like internal cages. In contrast to fullerenes, all clathrate framework atomic sites are fully 4-fold coordinated. There has been a rapid advancement in recent years in the synthesis and characterization of Si-, Ge-, and Sn- based clathrate materials, ranging from pure elemental crystals to ternary and quaternary compounds and various novel and interesting properties have been discovered. However, the synthesis of carbon based clathrate materials remains a challenge. In this presentation, we will report some recent theoretical investigations of the possible high-pressure synthesis of Li encapsulated carbon clathrate compounds, starting with Li intercalated graphite. Our study uses an ab-initio density functional technique, pseudopotentials and planewave basis sets. The thermodynamic critical transition pressure is predicted, and the properties of carbon clathrate materials (with and without encapsulated Li guest atoms) will be discussed.