Perturbed diagonal DOS for the site nearest to the vacancy (left) and schematic illustration of the charge distribution caused by the vacancy defect in graphene. Legend for the plot and color scheme are the same as in previous Figures.

Perturbed diagonal DOS for the site nearest to the vacancy (left) and schematic illustration of the charge distribution caused by the vacancy defect in graphene. Legend for the plot and color scheme are the same as in previous Figures.

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We present a software package GoGreenGo -- aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide distributed standard quantum physics/chemistry codes, then processed by various tools performing projection to atomic orbital basis sets...

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Context 1
... perturbation itself reduces to nullifying the hopping matrix elements between the excluded site and its neighbors. The resulting charge distribution as well as AO-projected DOS for the site nearest to the vacancy are shown in Fig.5. Remarkably, the situation is quite different from that of the previous Subsection. ...