Author Topic: Is it possible to build mos2 fullerene(c60) like structure  (Read 1493 times)

0 Members and 1 Guest are viewing this topic.

Offline Maneesh

  • Heavy QuantumATK user
  • ***
  • Posts: 30
  • Country: in
  • Reputation: 0
    • View Profile
Dear sir

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


thanks

                               maneesh

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Is it possible to build mos2 fullerene(c60) like structure
« Reply #1 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.