Giri, Santanab ; Chakraborty, Arindam ; Chattaraj, PratimK. (2011) Stability and aromaticity of nH2@B12N12(n=1–12) clusters Nano Reviews, 2 (1). p. 5767. ISSN 2000-5121
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Official URL: http://doi.org/10.3402/nano.v2i0.5767
Related URL: http://dx.doi.org/10.3402/nano.v2i0.5767
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Informa UK Limited |
| ID Code: | 133836 |
| Deposited On: | 30 Dec 2022 09:58 |
| Last Modified: | 30 Dec 2022 09:58 |
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