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Extended Abstracts of the 2015 International Conference on Solid State Devices and Materials
Based on first-principles total energy calculations, we analyze the dipole energy U = −d · E of a water molecule encapsulated in fullerene isomers from C 60 to C 80 , all of which satisfy the isolated pentagon rule. Our calculations show that the dipole energy exhibits unusual features not expected for an isolated water molecule in vacuum. The dipole energy depends sensitively on the electronic structure of fullerenes and their cage network topology when situated in an external electric field.doi:10.7567/ssdm.2015.ps-13-12 fatcat:ryzjm3k7abh5zoc7ycubtdmip4