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General Questions and Answers / Devices and electrodes
« on: December 12, 2014, 18:52 »
1. I have atomic configuration of a "device", XYZ-file, already optimized from external source. There is no inherent periodicity in the structure.
2. I import XYZ-file into VNL, and start the construction of device.
3. If I will try to use "Device from bulk", I will have something completely wrong, because all interatomic distances are different.
The question is: how to declare part of the structure as electrode without repetions of device's atoms?
As an example, imagine that you have system similar to this http://quantumwise.com/documents/manuals/latest/VNLTutorial/index.html/chap.gnr.html#sect1.gnr.preface, but all atoms of the initial device (between red lines) were randomly displaced or missing.
2. I import XYZ-file into VNL, and start the construction of device.
3. If I will try to use "Device from bulk", I will have something completely wrong, because all interatomic distances are different.
The question is: how to declare part of the structure as electrode without repetions of device's atoms?
As an example, imagine that you have system similar to this http://quantumwise.com/documents/manuals/latest/VNLTutorial/index.html/chap.gnr.html#sect1.gnr.preface, but all atoms of the initial device (between red lines) were randomly displaced or missing.