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The structural and electronic properties of linear and angular polycyclic aromatic hydrocarbons (PAHs) have been studied by ab initio calculations. We show that the HOMO–LUMO gaps of linear and angular PAHs are inversely proportional to their width and length and angular PAHs always exhibit larger HOMO–LUMO gaps than their linear isomers, indicating the relative higher kinetic stability for angular...
The magnetic and electronic properties of TM (TM=Cr, Mn, and Fe) adatoms adsorption on Si(001) surface are studied by means of the first-principles method. For the adsorption of a single TM atom on Si(001), we obtain decreasing spin moments and increasing adsorption energies as TM varies from Cr to Fe. In the case of TM dimers adsorption, the calculated results show that the spin coupling changes...
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