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General Questions and Answers / why are there so many electrons in the scatter region?
« on: April 23, 2009, 03:46 »
Dear all
I perform a calculation of the transport property of a (4,4) carbon nanotube. I use two (4,4) carbon nanotubetwo as electrodes . The three part of the two probe system form a perfect nanatube. There are 96 C atoms in the scattering region, and there should be 384 valent electrons. However, after the SCF calculation, I found that the electron numbers are 418 and 431 respectively for a constraints and unconstraints calculation (ElectrodeConstraints.Off or ElectrodeConstraints.RealSpaceDensity). Why are there so many electron? is the current I obtained valid then?
I perform a calculation of the transport property of a (4,4) carbon nanotube. I use two (4,4) carbon nanotubetwo as electrodes . The three part of the two probe system form a perfect nanatube. There are 96 C atoms in the scattering region, and there should be 384 valent electrons. However, after the SCF calculation, I found that the electron numbers are 418 and 431 respectively for a constraints and unconstraints calculation (ElectrodeConstraints.Off or ElectrodeConstraints.RealSpaceDensity). Why are there so many electron? is the current I obtained valid then?