Small silver clusters at paramagnetic defects of silica surfaces: A density functional embedded-cluster study

摘要: Abstract We studied the interaction of small Ag n clusters (n = 1–4) with paramagnetic defect centers a dehydroxylated silica surface using an all-electron scalar relativistic density functional method. The and adsorption complexes on it were modeled accurate quantum mechanics/molecular mechanics (QM/MM) scheme embedding QM in elastic polarizable environment, described at molecular level (MM). analyzed two types frequent point defects as sites for trapping growing clusters: silicon atom dangling bond (E′ center), ≡ Si•, non-bridging oxygen center (NBO), ≡ Si–O•. interact these forming strong covalent metal-defect bonds. high energy allows one to consider NBO E′ traps single atoms cluster growth. also explored effect observable electronic properties silver surface.