We present Auger and photoelectron spectra of a number of carbon samples which differ in the type of hybridization of the valence electrons. The spectra were excited with aluminum K 伪 radiation (1486.6 eV). The integrated intensity of the carbon Auger spectrum exhibits a sensitivity to the ...
(PAW)51method and a plane-wave cutoff of 500 eV was used for the valence electrons. Van der Waals interactions were considered via dispersion-corrected density functional theory calculation (DFT-D3)52in the simulations. The Gaussian smearing method with a smearing width of 0.05 eV was ...
The electronic density of states near and at the Fermi level of bct Fe (martensite) decreased with increasing interstitial carbon. The number of valence electrons on the iron atom in the Fe-C system was lower than that in the pure Fe system....
electrons was treated by the projector-augmented wave (PAW)62-based pseudopotential, which features greater computational efficiency and high accuracy. Specifically, the outer electrons of C and H were explicitly treated as valence electrons. Plane wave function with kinetic energy less than the energy...
Carbon’s small size allows it to form multiple bonds with many other small atoms, including carbon atoms, and is prevalent in a large number of chemical compounds. Carbon-based compounds are the basis for all living systems and comprise the structure of fossil fuels in the form of ...
By applying a voltage to a gate electrode, an individual nanotube is filled controllably with a precise number of either electrons or holes, starting from one. The discrete excitation spectrum for a nanotube with N holes is strikingly similar to the corresponding spectrum for N electrons. This ...
Free carbon atoms have the valence configuration of 2s2 2p2. These four valence electrons can be hybridized in three configurations of sp1, sp2 and sp3. The ability to hybridize s- and p-orbitals results in various types of chemical bonds that eventually lead to the formation of various ...
A linear relationship is found between the ionization potential and net charge, and also between the ionization potential and number of fluorine atoms. Total molecular dipole moments calculated from these net charges are surprisingly good, much better than when a Mulliken population analysis estimate ...
transition of the outer semiconducting CNTs; it is visible in the annealed samples but is suppressed in the as-produced and ICl doped samples. The suppression of the peak suggests thatEFresides inside the valence band, causing Pauli blocking. By analyzing other peaks in the same manner, theE...
Therefore, the number of states related to sp3 orbital hybridization for fullerynes will be more than fullerenes and fulleranes. Optoelectrical properties Another reason to categorize fulleryne as a new class of possible carbon nanocages is due to their distinct optoelectronic properties. Optical gap ...