A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1)

First principles density functional theory with ultrasoft pseudopotentials constructed with the local density approximation was used to investigate adhesion at Al(1 1 1)/graphite(0 0 0 1). The energy difference between four interface registries we explored was negligible. The contours of the electron localization function revealed minimal localization at the Al/graphite interface suggesting minimal Al–C bonding. The computed work of separation, Wsep, was 0.11 J/m2, and the work of decohesion for a single layer of graphite transferring to aluminum, Wdec, was 0.077 J/m2. Although our theoretical framework does not include the weak van der Waals forces that mitigate interlayer bonding between graphite sheets, the fact that Wdec < Wsep suggests that it may be energetically favorable for one layer of graphite to transfer to Al instead of separating right at the interface.