Abstract
Conformational transformations of the orthogonal and planar forms of dialane Al2H4 molecule in model single-walled carbon nanotubes have been studied by the PBE/3ζ DFT method. In most cases, the effect of the nanosystem force field on the encapsulated molecule has been reflected in shortening of the Al–Al and Al–H bonds, decrease in the bond angles, and change in partial charges and bond orders which have resulted in the inversion of the relative stability of the orthogonal and planar forms as well as generation of high negative charge on the molecule of Al2H4 in the nanotube cavity. The decisive effect of the molecular orbital energy of the dialane@nanotube cluster on the stabilization of the planar conformation has been concluded.
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