[Pw_forum] Graphene Nanoribbon

[swapnil chandratre]

Hi,

I know how to get the H passivated graphene structure,
and regarding semi conducting property, can you help getting started by
hinting at some literature.

On Mon, May 2, 2011 at 10:20 PM, xirainbow <nkxirainbow at gmail.com> wrote:

> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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