Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene
Author:
Affiliation:
1. Atomistic Modelling and Simulation ICAMS
2. Ruhr-Universität Bochum
3. 44780 Bochum
4. Germany
5. Department of Physics
6. Chemistry and Biology (IFM)
7. Linköping University
8. SE 581 83 Linköping
9. Sweden
Abstract
Density-functional molecular dynamics simulations provide plausible interpretations of atomistic and electronic processes responsible for delivery of Al, C adatoms, and C–Al, CHx, AlNH2 admolecules on pristine graphene via precursor/surface reactions.
Funder
Vetenskapsrådet
Stiftelsen Olle Engkvist Byggmästare
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP02786B
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4. Hexagonal AlN: Dimensional-crossover-driven band-gap transition
5. Van der Waals stacks of few-layer h-AlN with graphene: anab initiostudy of structural, interaction and electronic properties
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