Topics

1

General Questions and Answers / Li adsorbed

« on: January 8, 2015, 04:36 »

i want adsorbed Li on graphene i adsorbed like this
1. I take graphene zigzag nanoribbon
2. take Li (alpha hexogonal)
3. delete one Li atom
4.and move another one on zigzag nanoribbon(hallow site above centre of hexagonal)
5. optimize geometry
6. i get result where Li come on centre of hexagonal
7.is it right process to adsorbed Li on nanoribbon
Ans. please..

2

General Questions and Answers / boron-nitride (BN) nanoribbons

« on: December 18, 2014, 06:42 »

how to design  boron-nitride (BN) nanoribbons ?

3

General Questions and Answers / bandgap

« on: December 4, 2014, 08:41 »

i have take nanosheet n=2,m=2 and and extend in c direction(c=4) and add  stone waal defect  now i have problem regarding its bandgap i dont get proper plot guide me for proper plot. and i also want plot same bandgap for monovacancy, divacancy

4

Installation and License Questions / display

« on: December 2, 2014, 11:56 »

i have install atk but its does not show any atom when i add e.g. graphene , graphite ........ only lattice show atom not

5

Installation and License Questions / licence

« on: November 27, 2014, 10:29 »

i request for 2 time i have not got trial version.

6

General Questions and Answers / graphene hydride

« on: November 26, 2014, 15:50 »

i have problem regading "Opening a large band gap for graphene by covalent addition" supplemetary content design. how to form stucture of graphene  hydride on atk