Laboratory for Chemistry of Novel Materials, University of Mons (UMONS) , Place du Parc 20, 7000 Mons, Belgium.
AGC Glass Europe Technovation Centre , rue Louis Blériot 12, 6041 Gosselies, Belgium.
ACS Appl Mater Interfaces. 2017 May 31;9(21):18346-18354. doi: 10.1021/acsami.7b03269. Epub 2017 May 16.
Density functional theory (DFT) calculations were performed to assess the work of adhesion of silver layers deposited on metal oxide surfaces differing by their chemical nature (ZnO, TiO, SnO, and ZrO) and their crystallographic face. The calculated work of adhesion values range from ∼0 to 3 J m and are shown to originate from the interplay between ionic (associated with charge transfer at the interface) and covalent (as probed by atomic bond orders between silver and the metal oxide atoms) interactions. The results are discussed in the context of the design of silver/metal oxide interfaces for low-emissivity glasses.
采用密度泛函理论（DFT）计算评估了沉积在化学性质不同的金属氧化物表面（ZnO、TiO、SnO 和 ZrO）及其晶面的银层的附着功。计算得出的附着功值范围约为 0 至 3 J m，并表明其起源于离子（与界面处的电荷转移有关）和共价（通过银与金属氧化物原子之间的原子键序探测）相互作用的相互作用。这些结果在设计用于低发射率玻璃的银/金属氧化物界面方面进行了讨论。
