scholarly journals Surface chemistry of copper metal and copper oxide atomic layer deposition from copper(ii) acetylacetonate: a combined first-principles and reactive molecular dynamics study

2015 ◽  
Vol 17 (40) ◽  
pp. 26892-26902 ◽  
Author(s):  
Xiao Hu ◽  
Jörg Schuster ◽  
Stefan E. Schulz ◽  
Thomas Gessner
Keyword(s):  
Molecular Dynamics ◽  
Atomic Layer Deposition ◽  
Surface Chemistry ◽  
First Principles ◽  
Atomic Layer ◽  
First Principles Calculations ◽  
Copper Metal ◽  
Reactive Molecular Dynamics ◽  
Layer Deposition ◽  
Dynamics Simulations

Atomistic mechanisms for the atomic layer deposition using the Cu(acac)2 (acac = acetylacetonate) precursor are studied using first-principles calculations and reactive molecular dynamics simulations.

scholarly journals Role of oligomer structures in the surface chemistry of amidinate metal complexes used for atomic layer deposition of thin films

2019 ◽  
Vol 35 (7) ◽  
pp. 720-731 ◽  
Author(s):  
Jonathan Guerrero-Sánchez ◽  
Bo Chen ◽  
Noboru Takeuchi ◽  
Francisco Zaera
Keyword(s):  
Thin Films ◽  
Atomic Layer Deposition ◽  
Surface Chemistry ◽  
Metal Complexes ◽  
Atomic Layer ◽  
Layer Deposition ◽  
Image Position

Abstract

Discrete breathers modeling from first principles in graphene and in classical approximation in fcc Ni: Comparison

2019 ◽  
Vol 04 (02) ◽  
pp. 1950002 ◽  
Author(s):  
Ivan P. Lobzenko
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
High Frequency ◽  
Normal Modes ◽  
Nonlinear Normal Modes ◽  
First Principles Calculations ◽  
Discrete Breathers ◽  
Points Of View ◽  
Nonlinear Normal ◽  
Dynamics Simulations

Properties of discrete breathers are discussed from two points of view: (I) the ab initio modeling in graphene and (II) classical molecular dynamics simulations in the ace-centered cubic (fcc) Ni. In the first (I) approach, the possibility of exciting breathers depends on the strain applied to the graphene sheet. The uniaxial strain leads to opening the gap in the phonon band and, therefore, the existence of breathers with frequencies within the gap. In the second (II) approach, the structure of fcc Ni supports breathers of another kind, which possess a hard nonlinearity type. It is shown that particular high frequency normal mode can be used to construct the breather by means of overlaying a spherically symmetrical function, the maximum of which coincides with the breather core. The approach of breathers excitation based on nonlinear normal modes is independent of the level of approximation. Even though breathers could be obtained both in classical and first-principles calculations, each case has advantages and shortcomings, that are compared in the present work.

scholarly journals First-principles study of the surface reactions of aminosilane precursors over WO3(001) during atomic layer deposition of SiO2

RSC Advances ◽  
2020 ◽  
Vol 10 (28) ◽  
pp. 16584-16592
Author(s):  
Kyungtae Lee ◽  
Youngseon Shim
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Surface Reactions ◽  
Atomic Layer ◽  
Reaction Pathways ◽  
Energy Diagram ◽  
First Principles Study ◽  
Layer Deposition

Energy diagram of reaction pathways for decomposition of different aminosilane precursors on a WO3 (001) surface.

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