scholarly journals A first-principles study on the adsorption of small molecules on antimonene: oxidation tendency and stability

2018 ◽  
Vol 6 (15) ◽  
pp. 4308-4317 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Yongqing Cai ◽  
Devesh R. Kripalani ◽  
Kun Zhou ◽  
Sergey V. Dmitriev ◽  
...  
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
High Stability ◽  
Water Molecules ◽  
Oxygen Species ◽  
First Principles Study

The acceptor role of water impedes the interaction between water molecules and oxygen species on antimonene; this may be the underlying reason for its high stability.

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

scholarly journals First principles study of reactions in alucone growth: the role of the organic precursor

2020 ◽  
Vol 49 (25) ◽  
pp. 8710-8721
Author(s):  
Arbresha Muriqi ◽  
Michael Nolan
Keyword(s):  
Thin Films ◽  
Molecular Mechanism ◽  
First Principles ◽  
Organic Precursor ◽  
First Principles Study ◽  
Inorganic Thin Films ◽  
Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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