Journal article
On the formation of Al 4N 12H 24 from triethylaluminum and ammonia: A pathway to crystalline AlN with the Wurtzite structure
Journal of molecular structure. Theochem, v 817(1), pp 61-76
2007
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
A mechanism for the formation of the target compound Al
4N
12H
24 from triethylaluminum and ammonia is proposed and studied theoretically at both the PM3 and RHF/6-31G(d,p)//PM3 levels. The highest activation energy during the course of the reactions is about 40
kcal/mol at both levels of theory. Ammonia molecules are shown to play a crucial role in the formation of the target molecule and the reactions are expected to speed up with increased concentration of ammonia, based on the mechanism proposed in this paper. On the other hand, a high concentration of NH
3 molecules may increase the concentration of defects and undesired products containing fused rings.
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Details
- Title
- On the formation of Al 4N 12H 24 from triethylaluminum and ammonia: A pathway to crystalline AlN with the Wurtzite structure
- Creators
- Hanying Xu - Kingsborough Community CollegeKarl Sohlberg - Drexel University
- Publication Details
- Journal of molecular structure. Theochem, v 817(1), pp 61-76
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000250396300010
- Scopus ID
- 2-s2.0-34547686148
- Other Identifier
- 991019168276104721
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Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical