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Literature DB >> 27138945

Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface.

Guangfen Zhou¹, Jie Ren², Shaowen Zhang³.

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.

Entities: Chemical

Keywords: Ansa-metallocene; Atomic layer deposition; Cyclopentadienyl; Density functional theory; Zirconium dioxide

Mesh：

Substances：

Year: 2016 PMID： 27138945 DOI： 10.1007/s00894-016-2979-z

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

8 in total

1. TiCp*(OMe)3 versus Ti(OMe)4 in atomic layer deposition of TiO2 with water--ab initio modelling of atomic layer deposition surface reactions.

Authors: Aleksandra Zydor; Simon D Elliott
Journal: J Nanosci Nanotechnol Date: 2011-09

2. First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor.

Authors: Aleksandra Zydor; Vadim G Kessler; Simon D Elliott
Journal: Phys Chem Chem Phys Date: 2012-05-01 Impact factor: 3.676

3. Atomic layer deposition of TiO2 from TiI4 and H2O onto SiO2 surfaces: ab initio calculations of the initial reaction mechanisms.

Authors: Zheng Hu; C Heath Turner
Journal: J Am Chem Soc Date: 2007-03-09 Impact factor: 15.419

4. Density functional theory study on the reaction mechanisms of bis(cyclopentadienyl)magnesium with hydrogenated and hydroxylated Si(100)-(2x1) surfaces.

Authors: Hong-Liang Lu; Shi-Jin Ding; David Wei Zhang
Journal: J Phys Chem A Date: 2009-07-30 Impact factor: 2.781

1 in total

Review 1. Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review.

Authors: Mina Shahmohammadi; Rajib Mukherjee; Cortino Sukotjo; Urmila M Diwekar; Christos G Takoudis
Journal: Nanomaterials (Basel) Date: 2022-03-01 Impact factor: 5.076

1 in total

Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface.

1. TiCp*(OMe)3 versus Ti(OMe)4 in atomic layer deposition of TiO2 with water--ab initio modelling of atomic layer deposition surface reactions.

2. First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor.

3. Atomic layer deposition of TiO2 from TiI4 and H2O onto SiO2 surfaces: ab initio calculations of the initial reaction mechanisms.

4. Density functional theory study on the reaction mechanisms of bis(cyclopentadienyl)magnesium with hydrogenated and hydroxylated Si(100)-(2x1) surfaces.

5. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

6. Density-functional exchange-energy approximation with correct asymptotic behavior.

7. Effect of the damping function in dispersion corrected density functional theory.

8. In situ quadrupole mass spectrometry study of atomic-layer deposition of ZrO2 using Cp2Zr(CH3)2 and water.

Review 1. Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review.