QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Maneesh on October 6, 2013, 12:58

Title: Is it possible to build mos2 fullerene(c60) like structure
Post by: Maneesh on October 6, 2013, 12:58

Dear sir

How to  build mos2 fullerene (c60) like structure by atk vnl  software.
please help me.


thanks

                               maneesh

Title: Re: Is it possible to build mos2 fullerene(c60) like structure
Post by: zh on October 8, 2013, 00:16

I guess that there is no easy way to do it because the structure of MoS2  fullerene is not well-known.   You may try a possible way:
replace the C atoms in C60 by Mo atoms, and then add S atoms on the top of and at the bottom of every Mo atom, finally do a geometry optimization.