Geometrical, electronic and nonlinear optical (NLO) properties of several alkali metal doped
boron nitride nanocages (MB 12 N 11 and MB 11 N 12) are explored theoretically. NLO …

The electrical and optical properties of superalkali (OLi 3) and superhalogen (MgF 3) doped
boron nitride nanocage are investigated. Superalkali and superhalogen are doped …

In this study, density functional theory is used to examine the electronic and nonlinear
optical properties of a narrative class boron nitride (B 1 2 N 1 2) doped with super alkali …

The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12N12) nanocages is
studied through density functional theory (DFT) methods. Six new stable compounds of M …

The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca)
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …

Bi-alkali metal atoms (Li 2, Na 2, K 2) doped Al 12 N 12 nanocages with remarkable stability
are achieved for the first-time using density functional theory. Bi-alkali doping is a highly …

The structures and nonlinear optical properties of a novel class of alkali metals doped
electrides B12N12–M (M= Li, Na, K) were investigated by ab initio quantum chemistry …

DFT calculations have been performed to study geometric, electronic and NLO properties of
copper-doped Al 12 N 12 nano-cages. Doping of copper significantly reduces HOMO …

Density functional theory (DFT) calculations have carried out to investigate the nonlinear
optical response of the B 40 fullerene by interaction with the alkali metals (Li, Na, K). The …

The influence of donor–acceptor (D–A) groups on the nonlinear optical (NLO) property of
B12N12 functionalized nanocluster has been investigated by density functional theory. We …