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 >>> 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 >> >> _______________________________________________ >> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110502/c6bfe678/attachment.htm
