A first principles study of adhesion and adhesive transfer at Al(111)/graphite(0001)

First principles density functional theory with ultrasoft pseudopotentials constructed with the local density approximation was used to investigate adhesion at Al(111)/graphite(0001). 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, W-sep, was 0.11 J/m(2), and the work of decohesion for a single layer of graphite transferring to aluminum, W-dec, was 0.077 J/m(2). Although our theoretical framework does not include the weak van der Waals forces that mitigate interlayer bonding between graphite sheets, the fact that W-dec < W-sep suggests that it may be energetically favorable for one layer of graphite to transfer to Al instead of separating right at the interface. (c) 2005 Elsevier B.V. All rights reserved.