The influence of carbon nanotubes on the relative stability of diborane molecular forms
- 作者: Kuznetsov V.1,2
-
隶属关系:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- 期: 卷 86, 编号 2 (2016)
- 页面: 231-240
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213655
- DOI: https://doi.org/10.1134/S1070363216020055
- ID: 213655
如何引用文章
详细
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.
作者简介
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
编辑信件的主要联系方式.
Email: kuzmaggy@mail.ru
俄罗斯联邦, ul. K. Marksa 12, Ufa, Bashkortostan, 450008; ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062