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The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfacesare investigated using first-principles density-functional theory within thelocal density approximation.  Interfaces between fcc Cu and $\alpha$-cristobalite(001) surfaces withdifferent surface stoichiometries are considered.  Interfacial properties are found to be sensitive to the choice of thetermination, and the oxygen density at the substrate surface is the mostimportant factor influencing the strength of adhesion.  For oxygen-rich interfaces, the O atoms at the interface substantiallyrearrange after the deposition of Cu layers, suggesting the formation of Cu-Obonds.  Significant hybridization between Cu$-d$ and O$-p$ states is evident insite-projected density of states at the interface.  As oxygen is systematically removed from the interface, less rearrangement isobserved, implying weaker adhesion.  Computed adhesion energies for each of the interfaces are found to reflectthese observed structural and bonding trends, leading to the largest adhesionenergy in the oxygen rich cases.  The adhesion energy is also calculated between Cu and SiO$_2$ substratesterminated with hydroxyl groups, and adhesion of Cu to these substrates isfound to be considerably reduced.  This work supports the notion that Cu films can adhere well to hydroxyl-free  SiO$_2$ substrates should oxygen be present in sufficient amounts at theinterface.Comment: 9 pages, 8 figures, 2 table

physical review. b, condensed matter

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First-principles study of adhesion atCu/SiO2interfaces