P DELIR KHEIROLLAHI NEZHAD
Articles written in Journal of Chemical Sciences
Volume 130 Issue 9 September 2018 Article ID 0130
In this paper, we have theoretically focused on the doping of up to nine Li atoms to the double-ring B20 nanotubule to reveal the electronic and structural features of the nLi@B20 (n=1−9) molecules. The most stable species for each of the nLi@B20 (n=1−9) molecules has been reported on the singlet or doubletpotential energy surfaces through density functional theory (DFT). The calculated results show that the nLi@B20(n=1−9) molecules have high thermodynamic and chemical stabilities due to high values of the adsorptionenergy,−2.51 eV to −3.57 eV, and the HOMO–LUMO energy gap, 1.32 eV to 2.34 eV. Additionally, the values reported for deformation of the double-ring B20 backbone, 0.10 eV to 4.29 eV, increase severely along with increasing number of the Li atoms in the nLi@B20 (n=1−9) molecules. The NBO charges of positivevalues for the Li atoms along with those of negative values for the B atoms confirm the role of electron donor of the Li atom and electron acceptor of the B atom. Finally, we have not found any Li–Li interaction in the nLi@B20 (n=1−9) molecules based on AIM analysis. Moreover, all reported Li–B interactions are weak and non-covalent.
Volume 135, 2023
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