[Pw_forum] Graphene Nanoribbon

[xirainbow]

Dear Swapnil Chandratre:

Thank you for your quick response, but is it not required to satisfy the
> dangling bonds with h2 passivation (as I see just the C atoms here).
>
You have to add H by yourself.
Do not you know how to add atoms?


> The other query I had is Graphene is Semi Metallic, it can show semi
> conducting properties if designed in ArmChair configuration with proper
> geometry, is there any specific thing to keep in mind if I want to explore
> that aspect.
>
I think you should know how to explore semi metallic property of two
dimensional graphene, before dealing with nanoribbon. If you don't know the
origin of semi-metallic graphene, you would not know how to explore it in
nanoribbon.


>
>
> On Mon, May 2, 2011 at 9:54 PM, xirainbow <nkxirainbow at gmail.com> wrote:
>
>> Dear Swapnil Chandratre:
>> The following is my input file for graphenen ribbon6 for QE4.0.
>> You can find more information at here:
>> http://blog.sina.com.cn/s/blog_5f15ead20100drss.html
>>
>> #############################################################
>> INPUT FILE OF GRAPHENE RIBBON 6
>> Input file:graphene.rx.in
>> &CONTROL
>>                  calculation = 'relax' ,
>>                 restart_mode = ??
>>                       outdir = ??
>>                   pseudo_dir = ??
>>                etot_conv_thr = 1.0e-4 ,
>>                forc_conv_thr = 1.0e-3 ,
>>                      tstress = .true. ,
>>                      tprnfor = .true. ,
>>  /
>>  &SYSTEM
>>                        ibrav = 8,
>>                    celldm(1) = 4.67689278,
>>                    celldm(2) = 8.623989813,
>>                    celldm(3) = 4.048794087,
>>                          nat = 12,
>>                         ntyp = 2,// the largest ntype=10
>>                      ecutwfc = 60.D0 ,
>>                      ecutrho = 500.D0 ,
>>                        nosym = .false. ,
>>                         nbnd = 36,
>>                        nelec = 48,
>>                  occupations = 'smearing' ,
>>                      degauss = 0.02 ,
>>                     smearing = 'gaussian' ,
>>                        nspin = 2 ,
>>    starting_magnetization(1) = 1.0,
>>    starting_magnetization(2) = -0.5,
>>  /
>>  &ELECTRONS
>>                     conv_thr = 1.D-6 ,
>>                  mixing_mode = 'plain' ,
>>                  mixing_beta = 0.7D0 ,
>>              diagonalization = 'david' ,
>>             diago_david_ndim = 8,
>>  /
>>  &IONS
>>                 ion_dynamics = 'damp' ,
>>            pot_extrapolation = 'second_order' ,
>>            wfc_extrapolation = 'second_order' ,
>>  /
>> ATOMIC_SPECIES
>>    C1   12.00000  C.pbe-rrkjus.UPF
>>    C2   12.00000  C.pbe-rrkjus.UPF
>> ATOMIC_POSITIONS crystal
>>    C1      0.000000000    0.236465542    0.000000000
>>    C2      0.500000000    0.265456486    0.000000000
>>    C1      0.500000000    0.334092417    0.000000000
>>    C2      0.000000000    0.366772814    0.000000000
>>    C1      0.000000000    0.433673757    0.000000000
>>    C2      0.500000000    0.466640035    0.000000000
>>    C1      0.500000000    0.533360168    0.000000000
>>    C2      0.000000000    0.566326232    0.000000000
>>    C1      0.000000000    0.633227130    0.000000000
>>    C2      0.500000000    0.665907475    0.000000000
>>    C1      0.500000000    0.734543349    0.000000000
>>    C2      0.000000000    0.763534596    0.000000000
>> K_POINTS automatic
>>   13 1 1   0 0 0
>>
>>
>>
>> <http://blog.sina.com.cn/s/blog_5f15ead20100drss.html>
>>
>> On Tue, May 3, 2011 at 5:18 AM, swapnil chandratre <
>> swapnil.chandratre at gmail.com> wrote:
>>
>>> Hi,
>>>
>>> I am new to Espresso, I am trying to work with Graphene Nanoribbon(1-d),
>>> though I am spending individual  time on understanding how to use the
>>> software and implement conditions accordingly, can anyone provide a sample
>>> input file for a GNR?
>>>
>>> --
>>> Regards,
>>> Swapnil Chandratre
>>> Graduate Student
>>> Dept. of Mechanical Engineering,
>>> University of Houston,
>>> Houston, TX
>>> (M)-713-294-9546
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> --
>> ____________________________________
>> Hui Wang
>> School of physics, Fudan University, Shanghai, China
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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>>
>>
>
>
> --
> Regards,
> Swapnil Chandratre
> Graduate Student
> Dept. of Mechanical Engineering,
> University of Houston,
> Houston, TX
> (M)-713-294-9546
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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