Multiwfn forum

I_was_a_baby

Member

Registered: 2017-09-11

Posts: 29

C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom

Theoretical Research of C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom

By I_was_a_baby

Abstract: a series of NLO clusters have been designed by C6H6 and B3N3H6 with alkali metal atoms. Via analysis of a series of wavefunction analysis methods, it can be seen that doping alkali metal atoms can not only improve the nonlinear optical properties of the entire system, but also affect the properties of the doped aromatic system.

1.pdf

lonemen

Member

Registered: 2017-09-27

Posts: 2

Re: C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom

Thank you for your kind share!

Theoretical Research of C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom

By I_was_a_baby

Abstract: a series of NLO clusters have been designed by C6H6 and B3N3H6 with alkali metal atoms. Via analysis of a series of wavefunction analysis methods, it can be seen that doping alkali metal atoms can not only improve the nonlinear optical properties of the entire system, but also affect the properties of the doped aromatic system.

1.pdf

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom

The quality of RDG and IGM maps are nice