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Topics - A.G

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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
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........

3
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.

4
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....................

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