Author Topic: cdse nanotube bond length  (Read 2578 times)

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Offline gaurav1201

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cdse nanotube bond length
« 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...

Offline Petr Khomyakov

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Re: cdse nanotube bond length
« Reply #1 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.