Nanocapillarity in fullerene tubules

Local-density-functional calculations on HF molecules within a finite length fullerene tubule are used to show that fullerene tubules are highly polarizable molecular straws which can ingest dipolar molecules. The energy of incarceration is several times the thermal ambient at room temperature. These calculations open the way to the study of nanoscale capillarity and perhaps to precise control over shielding of specific guest compounds from external electric and magnetic fields. The calculations also represent a new size regime for local-orbital basis sets since the overlap between the most diffuse basis functions on a pair of well-separated atoms vanishes. (C.D.)