title: Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface.
abstract: The initial reaction mechanisms for depositing ZrO2 thin films using ansa-metallocene zirconium (Cp2CMe2)ZrMe2 precursor were studied by density functional theory (DFT) calculations. The (Cp2CMe2)ZrMe2 precursor could be absorbed on the hydroxylated Si(1 0 0) surface via physisorption. Possible reaction pathways of (Cp2CMe2)ZrMe2 were proposed. For each reaction, the activation energies and reaction energies were compared, and stationary points along the reaction pathways were shown. In addition, the influence of dispersion effects on the reactions was evaluated by non-local dispersion corrected DFT calculations.
authors.affiliation: College of Science, Hebei University of Science and Technology, Shijiazhuang, 050018, China.
authors.forename: Guangfen
authors.initials: G
authors.lastname: Zhou
authors.affiliation: College of Science, Hebei University of Science and Technology, Shijiazhuang, 050018, China. renjie@fudan.edu.cn.
authors.forename: Jie
authors.initials: J
authors.lastname: Ren
authors.affiliation: College of Chemistry, Beijing Institute of Technology, Beijing, 100081, China.
authors.forename: Shaowen
authors.initials: S
authors.lastname: Zhang
mesh_terms: D006900:Hydroxylation; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics; D015040:Zirconium / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; C013108:metallocene; D015040:Zirconium
keywords: Ansa-metallocene; Atomic layer deposition; Cyclopentadienyl; Density functional theory; Zirconium dioxide