Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userSuperintermolecular orbitals in the C$_{60}$/pentacene complex
72
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We report a group of unusually big molecular orbitals in the C60/pentacene complex. Our first-principles density functional calculation shows that these orbitals are very delocalized and cover both C60 and pentacene, which we call superintermolecular orbitals or SIMOs. Their spatial extension can reach 1 nm or larger. Optically, SIMOs are dark. Different from ordinary unoccupied molecular orbitals, SIMOs have a very weak Coulomb and exchange interaction. Their energy levels are very similar to the native superatomic molecular orbitals in C60, and can be approximately characterized by orbital angular momentum quantum numbers. They have a distinctive spatial preference. These features fit the key characters of charge-generation states that channel initially-bound electrons and holes into free charge carriers. Thus, our finding is important for C60/pentacene photovoltaics.
rate research
Read More
The paper has been withdrawn
The spatial distributions of anti-bonding $pi^ast$ and $sigma^ast$ states in epitaxial graphene multilayers are mapped using electron energy-loss spectroscopy in a scanning transmission electron microscope. Inelastic channeling simulations validate the interpretation of the spatially-resolved signals in terms of electronic orbitals, and demonstrate the crucial effect of the material thickness on the experimental capability to resolve the distribution of unoccupied states. This work illustrates the current potential of core-level electron energy-loss spectroscopy towards the direct visualization of electronic orbitals in a wide range of materials, of huge interest to better understand chemical bonding among many other properties at interfaces and defects in solids.
Many of the exotic properties proposed to occur in graphene rely on the possibility of increasing the spin orbit coupling (SOC). By combining analytical and numerical tight binding calculations, in this work we study the SOC induced by heavy adatoms with active electrons living in $p$ orbitals. Depending on the position of the adatoms on graphene different kinds of SOC appear. Adatoms located in hollow position induce spin conserving intrinsic like SOC whereas a random distribution of adatoms induces a spin flipping Rashba like SOC. The induced SOC is linearly proportional to the adatoms concentration, indicating the inexistent interference effects between different adatoms. By computing the Hall conductivity we have proved the stability of the topological quantum Hall phases created by the adatoms against inhomogeneous spin orbit coupling . For the case of Pb adatoms, we find that a concentration of 0.1 adatom per carbon atom generates SOCs of the order of $sim$40$meV$.
Superatomic molecular orbitals (SAMO) in C60 are ideal building blocks for functional nanostructures. However, imaging them spatially in the gas phase has been unsuccessful. It is found experimentally that if C60 is excited by an 800-nm laser, the photoelectron casts an anisotropic velocity image, but the image becomes isotropic if excited at a 400-nm wavelength. This diffuse image difference has been attributed to electron thermal ionization, but more recent experiments (800 nm) reveal a clear non-diffuse image superimposed on the diffuse image, whose origin remains a mystery. Here we show that the non-diffuse anisotropic image is the precursor of the $f$ SAMO. We predict that four 800-nm photons can directly access the $1f$ SAMO, and with one more photon, can image the orbital, with the photoelectron angular distribution having two maxima at 0$^circ$ and 180$^circ$ and two humps separated by 56.5$^circ$. Since two 400-nm photons only resonantly excite the spherical $1s$ SAMO and four 800-nm photon excite the anisotropic $1f$ SAMO, our finding gives a natural explanation of the non-diffuse image difference, complementing the thermal scenario.
Based on the exact muffin-tin orbitals (EMTOs), we developed a first-principles method to calculate the current operators and investigated the anomalous Hall effect in bcc Fe as an example, with which we successfully separated the skew scattering contribution from the side jump and intrinsic contributions by fitting the scaling law with the introduction of sparse impurities. By investigating the temperature dependence of the anomalous Hall effect in bulk Fe, we predicted a fluctuated anomalous Hall angle as a function of temperature when considering only phonons, which, in the future, can be measured in experiments by suppressing magnon excitation, e.g., by applying a high external magnetic field.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
