Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userAn ab initio study of a field-induced position change of a C60 molecule adsorbed on a gold tip
81
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is applied. This is of interest for molecular electronics because a robust molecular transistor could be based on such junctions if the mechanism of the process is understood. We present density functional theory based plane wave calculations, where we studied the energetics of the molecules adsorption under the influence of an external field. Particular emphasis was placed on investigating a possible lightning rod effect which might explain the switching between configurations found in the experiments. We also analyze our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of thejunction on the position of the C60 molecule was identified as a crucialproperty for the field induced change of adsorption site.
rate research
Read More
The conductance of C60 on Cu(100) is investigated with a low-temperature scanning tunneling microscope. At the transition from tunneling to the contact regime the conductance of C60 adsorbed with a pentagon-hexagon bond rises rapidly to 0.25 conductance quanta G0. An abrupt conductance jump to G0 is observed upon further decreasing the distance between the instruments tip and the surface. Ab-initio calculations within density functional theory and non-equilibrium Greens function techniques explain the experimental data in terms of the conductance of an essentially undeformed C60. From a detailed analysis of the crossover from tunneling to contact we conclude that the conductance in this region is strongly affected by structural fluctuations which modulate the tip-molecule distance.
The orientation of individual C60 molecules adsorbed on Cu(100) is reversibly switched when the tip of a scanning tunneling microscope is approached to contact the molecule. The probability of switching rises sharply upon displacing the tip beyond a threshold. A mechanical mechanism is suggested to induce the rotation of the molecule.
A nanorod structure has been observed on the Ho/Ge(111) surface using scanning tunneling microscopy (STM). The rods do not require patterning of the surface or defects such as step edges in order to grow as is the case for nanorods on Si(111). At low holmium coverage the nanorods exist as isolated nanostructures while at high coverage they form a periodic 5x1 structure. We propose a structural model for the 5x1 unit cell and show using an ab initio calculation that the STM profile of our model structure compares favorably to that obtained experimentally for both filled and empty states sampling. The calculated local density of states shows that the nanorod is metallic in character.
We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on the phonon spectra of the 3D bulk and the single-layer 2D structure, for both the high- and low-temperature crystal structures. Our results are in good agreement with existing experimental measurements and serve as a guide for additional investigations to elucidate the physics of this interesting material.
Lanthanide-based single-ion magnetic molecules can have large magnetic hyperfine interactions as well as large magnetic anisotropy. Recent experimental studies reported tunability of these properties by changes of chemical environments or by application of external stimuli for device applications. In order to provide insight onto the origin and mechanism of such tunability, here we investigate the magnetic hyperfine and nuclear quadrupole interactions for $^{159}$Tb nucleus in TbPc$_2$ (Pc=phthalocyanine) single-molecule magnets using multireference ab-initio methods including spin-orbit interaction. Since the electronic ground and first-excited (quasi)doublets are well separated in energy, the microscopic Hamiltonian can be mapped onto an effective Hamiltonian with an electronic pseudo-spin $S=1/2$. From the ab-initio-calculated parameters, we find that the magnetic hyperfine coupling is dominated by the interaction of the Tb nuclear spin with electronic orbital angular momentum. The asymmetric $4f$-like electronic charge distribution leads to a strong nuclear quadrupole interaction with significant non-axial terms for the molecule with low symmetry. The ab-initio calculated electronic-nuclear spectrum including the magnetic hyperfine and quadrupole interactions is in excellent agreement with experiment. We further find that the non-axial quadrupole interactions significantly influence the avoided level crossings in magnetization dynamics and that the molecular distortions affect mostly the Fermi contact terms as well as the non-axial quadrupole interactions.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
