화학공학소재연구정보센터
Chemical Physics Letters, Vol.709, 60-64, 2018
Probing the geometric structures and bonding properties in Nb2Si20 (-/0) clusters by density functional theory calculations
We present a theoretical investigation on the geometric structures and bonding properties of Nb2Si20 (-/0) clusters using density functional theory calculations. The results showed that Nb2Si20- anion has an irregular Nb-2-doped endohedral structure, whereas Nb2Si20 neutral adopts C-2h symmetric elongated dodecahedron cage structure, which is composed of twelve pentagonal faces. Bond length, Wiberg bond order, constant electronic charge density, and molecular orbital analyses suggest that the Nb-Nb interactions in Nb2Si20-/0 are strong. Interestingly, Nb2Si20-/0 exhibit significant 3D aromaticity.