Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study

Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas

“…However, we observed that E gap decreased drastically with copper modification are found in the range of 0.38–1.96 eV. These results for the decrease in E gap are in accordance with the results obtained by Hussain et al for the decoration of the B 12 N 12 nanocage with a Cu atom, , for the doping of the B 12 N 12 nanocage with Al, Ga, and Sc, and for the encapsulation of Fe, Co, Ni, Cu, and Zn atoms in the B 12 N 12 nanocage . Among five copper-modified systems, the band gap change of CuB 11 N 12 -doped nanocage is the most pronounced.…”

Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory

“…The B 12 N 12 nanocage is symmetrical, consisting of eight six-membered rings and six four-membered rings connected to each other. There are two types of bonds in the nanocages, the B–N bond R (4,6) (shared between two six-membered rings) and the B–N bond R (4,6) (shared between a six-membered ring and a four-membered ring), the bond length of R (4,6) and R (6,6) are 1.49 and 1.44 Å, which is consistent with the calculation results of Silva et al 45 In addition, doped Be, Mg, Ca atoms and encapsulated Be atom change the symmetry of nanocages, which also changes the bond length correspondingly. After encapsulating, Be atom deviates slightly from the center of nanocage, while Mg and Ca atoms are in the positive center of nanocage, which is consistent with the analysis of Janjua.…”