Title: Suppression of material transfer at contacting surfaces: The effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations,
Abstract: The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of
material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond
(Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the
framework of density functional theory (DFT). To this end the approach,
contact, and subsequent separation of two atomically flat surfaces consisting
of the aforementioned pairs of materials were simulated. These calculations
were performed for the clean as well as oxygenated and hydrogenated Al and
C$_{\text{dia}}$ surfaces, respectively. Various contact configurations were
considered by studying several lateral arrangements of the involved surfaces at
the interface. Material transfer is typically possible at interfaces between
the investigated clean surfaces; however, the addition of O to the Al and H to
the C$_{\text{dia}}$ surfaces was found to hinder material transfer. This
passivation occurs because of a significant reduction of the adhesion energy at
the examined interfaces, which can be explained by the distinct bonding
situations.