Email this article The influence of carbon nanotubes on the relative stability of diborane molecular forms
- Authors: Kuznetsov V.V.1,2
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Affiliations:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Issue: Vol 86, No 2 (2016)
- Pages: 231-240
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213655
- DOI: https://doi.org/10.1134/S1070363216020055
- ID: 213655
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Abstract
Relative stability of three molecular forms of diborane in the model single-walled carbon nanotubes has been studied by means of the PBE/3ζ hybrid DFT method. The influence of the force field of the nanotube results in the decrease of the В–В bond length, decrease of the energy difference between the orthogonal and the planar forms, and appearance of high negative charge at the В2Н4 molecule. The strengthening of these effects is not related to the length and geometry [(n,n) or (n,0)] of the nanotube, but is determined only by the nanotube diameter.
About the authors
V. V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Author for correspondence.
Email: kuzmaggy@mail.ru
Russian Federation, ul. K. Marksa 12, Ufa, Bashkortostan, 450008; ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062
