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- Lian, Ke-yanKTH,Teoretisk kemi och biologi (author)
Stable High-Energy Density Super-Atom Clusters of Aluminum Hydride
- Article/chapterEnglish2012
Publisher, publication year, extent ...
- AIP Publishing,2012
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-98023
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-98023URI
- https://doi.org/10.1088/1674-0068/25/02/147-152DOI
Supplementary language notes
- Language:English
- Summary in:English
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Notes
- QC 20120619
- With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn+2. In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2n Al-Al edges, which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site. Using Al12H36 as the basic unit, stable chain structures, (Al12H36)(m), have been constructed following the same connection mechanism as for (AlH3)(n) linear polymeric structures. Apart from high hydrogen percentage per molecule, calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane, making them a promising high energy density material.
Subject headings and genre
- NATURVETENSKAP Fysik hsv//swe
- NATURAL SCIENCES Physical Sciences hsv//eng
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- High-energy density
- Super-atom
- First principles
- Cluster of aluminum hydride
Added entries (persons, corporate bodies, meetings, titles ...)
- Jiang, Yuan-fei (author)
- Fei, De-hou (author)
- Feng, Wei (author)
- Jin, Ming-xing (author)
- Ding, Da-jun (author)
- Luo, YiKTH,Teoretisk kemi och biologi(Swepub:kth)u126eitw (author)
- KTHTeoretisk kemi och biologi (creator_code:org_t)
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- In:Chinese Journal of Chemical Physics: AIP Publishing25:2, s. 147-1521674-00682327-2244
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