QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on August 18, 2017, 20:04

Title: optimize bond length
Post by: abhishek77492652 on August 18, 2017, 20:04

What is the optimized bond length between Cr atom  and Mo atom in junction between CrO2 and MoS2 ?

Title: Re: optimize bond length
Post by: Petr Khomyakov on August 21, 2017, 16:02

It really depends on the actual interface between the two materials, as well as on the computational method used for electronic structure calculation and related geometry optimization. So, you have to build the actual junction structure of your interest and do structural optimization using an appropriate electronic structure method for the junction.