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.
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