2 papers
cond-mat.mes-hall2023
Energy barriers of Be and B in passing through the C60 fullerene cage
A. V. Bibikov, A. V. Nikolaev, P. V. Borisyuk +1
We have studied the potential barriers for the penetration of atomic beryllium or boron inside the C60 fullerene by performing ab initio density functional theory (DFT) calculation…
cond-mat.mtrl-sci2022
Reply to Comment on "Multiple locations of boron atoms in the exohedral and endohedral C60 fullerene" by J. Xu and G.-L. Hou
A. V. Bibikov, A. V. Nikolaev, I. V. Bodrenko +2
In three out of five cases considered in our work, DFT calculations presented by Xu and Hou in their Comment give the same ground state confirmations. On the other hand, depending…