Quantum Mechanical SPM Simulator: DFTB


We explain about an AFM mode (AFM), which is a calculation mode of Quantum Mechanical SPM Simulator DFTB, in this page.
Contents for each calculation case have a hyperlink in it.
By following a hyperlink of them, you can refer to movie tutorials for use and documents for operation procedures.
And a project file, which has many input parameters in it, can be edited freely on an editorial page.
And there is a hyperlink to the page of explaining how to prepare structure data of a tip and a sample by yourself.
Please help yourself to use DFTB by using these documents.


AFM mode(AFM)


A frequency shift image of Atomic Force Microscopy (AFM) with the frequency modulation detection method is calculated.
Calculation is based on quantum mechanical method, so that a more precise AFM frequency shift image is gained than by a classical mechanical calculation method.
It is suitable to examine properties of a sample of an organic molecule.
Kinds of chemical elements we can use as constituent elements of a tip and a sample is no less than 69 kinds described below, and almost all inorganic compounds and organic compounds can be used on simulation.
H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Cs, La, Ce, Ba, Gd, Tb, Dy, Ho, Er, Tm, Yb, W, Re, Ir, Pt, Au, Hg, Pb, Bi, U

[concrete examples] Select the one appropriate for your purpose from below.

AFM image of hydrogen-terminated Si(001) surface

[how to create tip's data and sample's data]

SetModel, ChemSketch: software to create tip's data and sample's data

Details of shape data for a tip and a sample is explained in this page.

[documents]

If you can't find a case for your purpose in the list above, mail us by clicking the illustration below.
A symbol of a position where trouble occurs will be inserted into the subject of the mail.




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