Materials Chemistry and Physics, Vol.78, No.2, 304-307, 2002
A DFT study of hBN compared with graphite in forming alkali metal intercalation compounds
From the calculated results by B3LYP method of Density Function Theory (DFT), the difference in electron affinity between hexagonal boron nitride (hBN) and graphite, and the difference in electronic structures of their alkali metal intercalation compounds, show that it is difficult for hBN to be intercalated with metals. (C) 2002 Published by Elsevier Science B.V.
Keywords:hexagonal boron nitride;intercalation compound;electron affinity;electronic structure;B3LYP method