QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: gaurav1201 on August 16, 2017, 16:14

Title: cdse nanotube bond length
Post by: gaurav1201 on August 16, 2017, 16:14

sir i want to know Cd-Se bond length in Cd-Se nanotube formation in atk vnl.
it require for optimisation for absorbed Cd-Se nanotube i did not found anypaper which mention it bond length.
plaese reply me as early as posible...

Title: Re: cdse nanotube bond length
Post by: Petr Khomyakov on August 17, 2017, 09:32

You may get the Cd-Se bond length from bulk CdSe structure that is available in the VNL database, go to Add->From Database-> Search for CdSe-> Add the structure to the Stash in the Builder -> Measure the bond length. Using the initial guess for the bond,  you can further do geometry optimization for CdSe tube in the VNL-ATK to get the actual equilibrium separation distance between Cd and Se atoms.