Dear Sarah,
although this is not a strictly Siesta related question and should not
probably asked in this forum, I can point out a couple of papers that
deal with this problem. Notice that there is no "right" answer and you
have to live with a certain degree of arbitrariness:
B. Lee and R. E. Rudd,
First-principles calculation of mechanical properties of Si <001>
nanowires and comparison to nanomechanical theory,
Phys. Rev. B 75, 195328 (2007).
B. Lee and R. E. Rudd,
First-principles study of the Young's modulus of Si <001> nanowires,
Phys. Rev. B 75, 041305 (2007).
L. Ma, J. Wang, J. Zhao, and G, Wang,
Anisotropy in stability and Young's modulus of hydrogenated silicon
nanowires,
Chem. Phys. Lett. 452, 183 (2008)
Riccardo
Sarah Lebedev wrote:
Dear Siesta users,
I am calculating the young modulus of nanowires. For that I need to have
the cross section area of the wires.
Is there a visualization tool that could give me the cross section area
of such systems? Also, is it necessary that we include the passivating
"H"s in the cross section as well?
Regards,
sara
--
Riccardo Rurali
Escola Tècnica Superior d'Enginyeria (ETSE)
Universitat Autònoma de Barcelona (UAB)
Campus de la UAB
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 581 3531
fax.: +34 93 581 2600
e-mail: riccardo.rur...@uab.es
Man, the dope's that there's still hope
