Messages

46

General Questions and Answers / Re: two probe with atk-vnl

« on: September 19, 2012, 14:23 »

Thanks Dr. Blom!

Your suggested script works for all transmission spectra in same .nc file.

If we want to merge only some specific spectra in same .nc file (for example gID002, gID004 only) what changes i should do in the above script?

47

General Questions and Answers / Re: two probe with atk-vnl

« on: September 17, 2012, 20:13 »

thank you! it works well if spectra are in different nc file.

can you tell me what modifications i should do in the above script if two spectra in same file (for example transmission spectra at different voltages) and i want to merge it

48

General Questions and Answers / Re: two probe with atk-vnl

« on: September 17, 2012, 10:12 »

Following script doesn't calculate the transmission spectra of two nc file in same plot.
how i will modify it to do the same

t = nlread('analysis.nc', TransmissionSpectrum)[0]
t = nlread('analysis1.nc', TransmissionSpectrum)[0]
import pylab as P 
P.plot(t.evaluate(),t.energies() )
P.plot(t.evaluate(),t.energies() )
P.xlabel("Transmission T(E)") 
P.ylabel("Energy / eV") 
P.savefig('transmission2.png', dpi=120)

49

General Questions and Answers / Re: two probe with atk-vnl

« on: September 15, 2012, 08:25 »

1. I think your suggested script is for calculating only one transmission spectra but i want to merge two or three spectra in one fig.

2. I just want to calculate the adsorption height after optimizing the geometry.

50

General Questions and Answers / two probe with atk-vnl

« on: September 14, 2012, 09:44 »

Hello quantumwise

I have two questions:

1. Whether ATK have the facility to merge two fig (for example transmission spectra) in one fig?

2. How to calculate anchoring group and electrode distance exactly.

For example if we take sulfur anchoring group and adsorption height= 1.7 but the problem is that after optimization of two probe geometry its absorption height changes than how we can caculate the optimized adsorption height exactly.

Thank you!

51

General Questions and Answers / I-V curve problem

« on: August 14, 2012, 08:18 »

Hello quantumwise,

I am getting error in calculating I-V curve for two probe model. Device structure and I-V py file, also log file is attached here with.

52

General Questions and Answers / anchoring group in two probe system

« on: August 6, 2012, 14:27 »

Hello

I have one very general question related to two probe system.
I am writing a research article and just want to know when we connect electrode to molecule via an atom say hydrogen than what it called either hydrogen anchoring or hydrogen linking or both word have the same meaning??
Because for thiol we use anchoring so for an atom we should also use anchoring or linking??

53

General Questions and Answers / Re: basic principle of two probe system

« on: April 24, 2012, 14:33 »

Hi Dr. Blom,

As you told me to show the geometry in covalent:

"In the Viewer, right-click the 3D plot and choose Properties. Then you can set the atom size to covalent; you need to do it in each region (left, right, central) separately".

but the problem is that when we select unit cell atom and change to covalent it does not change the size of unit cell atom. Only scattering region atoms showing the atom size to covalent.

Please tell me how to show the whole scattering as well as unit cell atom size to covalent?

54

General Questions and Answers / About MPSH

« on: April 21, 2012, 22:37 »

Hello,

I am attaching MPSH and orbital energy of simple two probe geometry for model A, B and C. can anyone help me what we can predict from these diagrams. HOMO is localized or any thing else? Please help me

Thanx in advance!

55

General Questions and Answers / Re: basic principle of two probe system

« on: April 12, 2012, 09:09 »

In ATK-VNL builder we have seen 3 modes i.e molecule mode, bulk mode and device mode. But device mode only show unit cell part. Is this unit cell part can be shown in molecule mode?? For more clarity I have attached a picture please find it.

Thanks!

56

General Questions and Answers / Re: basic principle of two probe system

« on: April 11, 2012, 09:27 »

No, actually I want to see whole geometry i.e. electrode region as well as scattering region in the molecule mode of builder. but molecule mode show only scattering region.
So I want to know is this possible to show whole geometry in molecule mode??

57

General Questions and Answers / Re: basic principle of two probe system

« on: April 11, 2012, 09:15 »

Thanx Dr. Blom. You are really great.
Is this possible to show scattering region + electrodes in molecule mode??

58

General Questions and Answers / Re: basic principle of two probe system

« on: April 10, 2012, 11:40 »

How to show the attached device image in covalent radius form in molecule configuration???
because to show this image properly in my article, when I do this it does not shows electrode region in molecule mode. So how to show full device configuration in covalent radius form???

59

General Questions and Answers / Re: basic principle of two probe system

« on: April 7, 2012, 11:29 »

Hi,
My 2 probe geometry showing the attached IV. Please help me how to interpret this graph. Is it showing NDR or oscillations or something else 

Thanx in advance!

60

General Questions and Answers / Re: basic principle of two probe system

« on: April 3, 2012, 09:28 »

Thank you for your great response Dr. Blom!

I also want to work with other electrodes like Al, Li etc but the atoms of these electrodes are not forming bond when we drop it in molecular junction. How we can do our study with other electrodes