However, when put into MMMs(weak coupling, in GGA.PBE exchange correlation potential), the two quantumNumber became 224&225, meanwhile, almost all the energy level of orbitals shift up ~4.7eV. ġ)I first calculted the EnergySpectum naked molecule(in GGA.PBE exchange correlation potential),the QuantumNumbers of HOMO&LUMO are 254&255, respectively. In my Metal-Molecule-Metal molecular junction(MMMs, or two-probe system), when calculates the EnergySpectrum of molecule in central region(ATK Version 2008), I've written down the atomic indices of atoms which formed the molecule, and uncheck the two CheckBoxs( Am I right to calculate the EnergySpectrum?). There are two questions that confused me about my recent work, and I need your help:
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