Correction of Carbon-Aluminum Bond Length and Structure

[dhurba]

I tried to create a structure shown in the paper below (Fig 1 and 2) in the ATK builder by inserting Aluminum atom in the CNT(8,0)
How do i correct  the bonds of carbon -Aluminum and the Overall Structure Can the bond lengths can be corrected by running the "optimize " tool in the scripter and using EHT . Also do we Need extra packages or add-ons/tools to create that structure easily....
 
A Comprehensive Atomic Study of Carbon Nanotube Schottky Diode Using First Principles Approach
Ping Bai,   Kai Tak Lam,   Erping Li ,  Chang, K.K .

[zh]

The paper by Bai et al used the ATK-DFT calculator rather than EHT.  The atomic structure of CNT-Al can be optimized using the "Optimization" tool, as mentioned by you. The key issue is that it may be very difficult to reproduce the atomic structures (e.g.the bond lengths) in their paper, because the several important parameters in their calculation setup were not presented implicitly.  The feasible way is to just follow the idea and simulation procedure of their paper, rather than focusing on the details of simulation parameters (such as the bond lengths).

[dhurba]

The paper by Bai et al used the ATK-DFT calculator rather than EHT.  The atomic structure of CNT-Al can be optimized using the "Optimization" tool, as mentioned by you. The key issue is that it may be very difficult to reproduce the atomic structures (e.g.the bond lengths) in their paper, because the several important parameters in their calculation setup were not presented implicitly.  The feasible way is to just follow the idea and simulation procedure of their paper, rather than focusing on the details of simulation parameters (such as the bond lengths).

Thanks a Lot