QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on April 5, 2014, 21:04

Title: Bonding and Binding-reg
Post by: GJK on April 5, 2014, 21:04

Hi,

How to calculate the bond length,bond angle and binding enegy for a system consisting of GNR and other molecules adsorbed on GNR through chemisorption.
Kindly suggest formulas if possible.

How to convert the bond binding the molecule and GNR to covalent one.
Kind tips please

Title: Re: Bonding and Binding-reg
Post by: GJK on April 9, 2014, 14:02

Quote from: GJK on April  5, 2014, 21:04

Hi,

How to calculate the bond length,bond angle and binding enegy for a system consisting of GNR and other molecules adsorbed on GNR through chemisorption.
Kindly suggest formulas if possible.

How to convert the bond binding the molecule and GNR to covalent one.
Kind tips please