how to build the silicon nano-wire?

[artingchen]

hello,
I want to calculate the energy band of silicon nano-wire, but I don't know how to build it with VNL. Can any one show me the details? thank you!

[youngjfly]

built a carbon nano-wire first,then change the carbon to silicon?
but how to determine the bond length?
i am also interested in this question.

[ipsecog]

Complex systems like this are, in my opinion, best hand crafted.

You can play around a bit with the "nanowire" custom builder in 2010.02, but you'll still be faced with a tough challenge about surface passivation.

[zh]

1) From bulk structure of silicon, the structure for the slab model of Si surface can be easily built using VNL;
the axis direction of silicon nanowire <====>  the <hkl>, i.e., the Miller index of Si surface;
the diameter of silicon nanowire (or the size of cross section of nanowire) <====> the unit cell of slab model of Si surface.
the shape of cross section of silicon nanowire is adjusted by selectively removing some atoms in the created structure of slab model.
2) The surface passivation can be achieved by adding some H atoms with the Molecular builder of VNL.