Stability and aromaticity of nH2@B12N12 (n = 1-12) clusters

Nano Reviews & Experiments

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Title Stability and aromaticity of nH2@B12N12 (n = 1-12) clusters
 
Creator Giri, Santanab
Chakraborty, Arindam
Chattaraj, Pratim K.; Indian Institute of Technology
 
Subject hydrogen storage; metal cluster; conceptual DFT; aromaticity
 
Description Standard ab initio and density functional calculations are carried out to determine the structure, stability and reactivity of B12N12 clusters with hydrogen doping. To lend additional support conceptual DFT based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B12N12 and nH2@B12N12 are analyzed through the nucleus independent chemical shift values. Keywords: hydrogen storage; metal cluster; conceptual DFT; aromaticity (Published: 26 April 2011) Citation: Nano Reviews 2011, 2: 5767 - DOI: 10.3402/nano.v2i0.5767
 
Publisher Co-Action Publishing
 
Contributor
 
Date 2011-04-26
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion

 
Format application/pdf
text/html
text/xml
text/xml
 
Identifier http://www.nanoreviewsexperiments.net/index.php/nano/article/view/5767
10.3402/nr.v2i0.5767
 
Source Nano Reviews & Experiments; Vol 2 (2011) incl Supplements
2002-2727
 
Language eng
 
Relation http://www.nanoreviewsexperiments.net/index.php/nano/article/view/5767/8232
http://www.nanoreviewsexperiments.net/index.php/nano/article/view/5767/8234
http://www.nanoreviewsexperiments.net/index.php/nano/article/view/5767/8236
http://www.nanoreviewsexperiments.net/index.php/nano/article/view/5767/8233
 

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