Messages

1

General Questions and Answers / what is the rules of applying bias voltages b

« on: April 8, 2015, 12:00 »

Hello every one
I'm using vnl to calculate current of diblock molecular diode in which there is an accepting and donor part then i adjust that molecule between two gold electrode . I used to apply the positive and the negative bias to the left electrode and set the value of the right one as zero. Should i apply the positive bias to the right electrode and the negative bias to the left one? Or they are the same ? Or this is depends on which electrode (left or right) connected to the donor and which one connected to the acceptor part of the molecule? .......plz help me in that
 Thank you......

2

General Questions and Answers / Re: adjusting bond lenth with in vnl 2008.10.0

« on: December 26, 2014, 01:10 »

Zh thank you very much

3

General Questions and Answers / adjusting bond lenth with in vnl 2008.10.0

« on: December 24, 2014, 06:58 »

Hello every one
I'm using Vnl version 2008.10.0 for creating two probe system of diblock molecular diode. Is there is any option in this version that enable me to adjust the bond length between the terminal sulfur atom and gold electrode at specific value   all what I can do now is to manually adjust the bond length by moving the molecular diode between the two gold electrode to adjust the bond length as much as possible.....but at the end they are not equal at both terminal side  
thank you........

4

General Questions and Answers / Re: Gold with Miller indices (111)

« on: December 24, 2014, 06:45 »

thank you Dr.Anders Blom

5

General Questions and Answers / Gold with Miller indices (111)

« on: December 22, 2014, 09:38 »

Dear all
I would like to ask why most of two probe system use Gold with Miller indices (111) there are many papers use different Miller indices but the most use (111).
thanks.

6

General Questions and Answers / Re: basis set used to calculate the current throught two probe system

« on: December 11, 2014, 00:27 »

Anders Blom
 thank you very much for reply   

7

General Questions and Answers / Re: How can i calculate MPSH with different applied bias

« on: December 9, 2014, 12:23 »

Hi there
I'll tell you how I calculate it in vnl 2008.10.0
 first: I use appropriate basis set may be like SZP or DZP then applying a voltage on left electrode while the second one is zero
second: Choosing projected Hamiltonian Eigenstates then in projected atoms box I write the total number of atoms in my system , lets say it is 100 atoms
third: In quantum number box if u want to see HOMO write 50 which is 100/2, if you want LUMO then write 51
HOMO-1 is 49 and LUMO+1 is 51.

thanks,,,,,,,,,,,,,,,,,,,,,

8

General Questions and Answers / basis set used to calculate the current throught two probe system

« on: December 9, 2014, 09:19 »

hello every one
I would like to ask what is the best basis set I can use to calculate the current passes through diblock molecular diode between two gold electrode.
is there is any rule to select the basis set  .
thanks....................

9

General Questions and Answers / Re: How can i calculate MPSH with different applied bias

« on: December 9, 2014, 09:05 »

hi there
which version of ATK you use in your calculation 
I'm using vnl 2008 and I calculate MPSH easily