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The electronic structure of nanographene in pristine and fluorinated activated carbon fibers (ACFs) have been investigated with near-edge x-ray absorption fine structure (NEXAFS) and compared with magnetic properties we reported on previously. In pristine ACFs in which magnetic properties are governed by non-bonding edge states of the pi-electron, a pre-peak assigned to the edge state was observed below the conduction electron {pi}* peak close to the Fermi level in NEXAFS. Via the fluorination of the ACFs, an extra peak, which was assigned to the sigma-dangling bond state, was observed between the pre-peak of the edge state and the {pi}* peak in the NEXAFS profile. The intensities of the extra peak correlate closely with the spin concentration created upon fluorination. The combination of the NEXAFS and magnetic measurement results confirms the coexistence of the magnetic edge states of pi-electrons and dangling bond states of sigma-electrons on fluorinated nanographene sheets.
Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building blocks. Outstanding examples are excitations with charge e/3 in the fractional
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating and Peierl
We present here a theory and a computational tool, Silicon-{sc Qnano}, to describe atomic scale quantum dots in Silicon. The methodology is applied to model dangling bond quantum dots (DBQDs) created on a passivated H:Si-(100)-(2$times$1) surface by
While it was speculated that 5$d^4$ systems would possess non-magnetic $J$~=~0 ground state due to strong Spin-Orbit Coupling (SOC), all such systems have invariably shown presence of magnetic moments so far. A puzzling case is that of Ba$_2$YIrO$_6$
We have theoretically investigated the electronic properties of neutral and $n$-doped dangling bond (DB) quasi-one-dimensional structures (lines) in the Si(001):H and Ge(001):H substrates with the aim of identifying atomic-scale interconnects exhibit