The supramolecular self-assembly of
-indacene-1,3,5,7(2
,6
)-tetrone on the Cu(111) surface was investigated under ultrahigh vacuum by room-temperature scanning tunneling microscopy supported by ...theoretical modelling based on density functional theory. In total, six different phases were found, driven by hydrogen bonding, metal ligand coordination or covalent coupling. Host-guest interactions allowed for the accommodation of molecular or metal clusters inside the open nanoporous patterns. In one phase, molecular trapping was stochastically observed inside the large periodic nanopores created inside the supramolecular network. The three metal-organic networks observed resulted in the creation of different kinds of regular arrays of isolated metal adatoms or adatom clusters with a lattice period larger than 1 nm.
The supramolecular self-assembly of
s
-indacene-1,3,5,7(2
H
,6
H
)-tetrone on the Cu(111) surface was investigated under ultrahigh vacuum by room-temperature scanning tunneling microscopy supported ...by theoretical modelling based on density functional theory. In total, six different phases were found, driven by hydrogen bonding, metal ligand coordination or covalent coupling. Host-guest interactions allowed for the accommodation of molecular or metal clusters inside the open nanoporous patterns. In one phase, molecular trapping was stochastically observed inside the large periodic nanopores created inside the supramolecular network. The three metal-organic networks observed resulted in the creation of different kinds of regular arrays of isolated metal adatoms or adatom clusters with a lattice period larger than 1 nm.
The supramolecular self-assembly of indacene-tetrone on the Cu(111) surface exhibits a variety of well-ordered phases stabilized by different bonding types depending on the annealing temperature.
This study aims to examine the equilibrium Kesterite structure of Cu2BeSnS4, Cu2BeSnSe4, and Cu2BeSnTe4 by the application of density functional theory (DFT) and the Full-Potential Linearized ...Augmented Plane Wave (FP-LAPW) method. The study demonstrates that both Cu2BeSnS4 and Cu2BeSnSe4 compounds are semiconductors with direct band gaps at the Γ point, while Cu2BeSnTe4 has an indirect band gap (Γ→X). The electronic and optical characteristics of these materials indicate their potential utility in optoelectronic, photonic, and photovoltaic applications. Furthermore, a thorough comparison has been conducted between the obtained results and other experimental and theoretical data from the same chalcogenide family. In summary, the findings offer valuable information on the possible photovoltaic uses of these compounds.
We present the results of first-principle calculations using the Vienna Ab initio Simulation Package (VASP) for a class of organometallics labeled TM3C6O6 (TM = Sc, Ti, V, Cr, Fe, Co, Ni, and Cu) in ...the form of planar, two-dimensional, periodic freestanding layers. These materials, which can be produced by on-surface coordination on metallic surfaces, have a kagome lattice of TM ions. Calculating the structural properties, we show that all considered materials have local magnetic moments in the ground state, but four of them (with Fe, Co, Ni, and Cu) show spin-crossover behavior or switch between magnetic and nonmagnetic states by changing the lattice constant, which could be valuable for possible epitaxy routes on various substrates. Surprisingly, we find a very large richness of electronic and magnetic properties, qualifying these materials as highly promising metal-organic topological quantum materials. We find semiconductors with nearestneighbor ferromagnetic (FM) or antiferromagnetic (AFM) couplings for V, and Sc, Ti, and Cr, respectively, being of potential interest to study spin ice or spin liquids on the 2D kagome lattice. Other TM ion systems combine AFM couplings with metallic behavior (Fe and Ni) or are ferromagnetic kagome metals like Cu3C6O6 with band crossings at the Fermi surface. For the latter compound, the spin-orbit coupling is shown to be responsible for small gaps which makes them a candidate material to observe the quantum anomalous Hall effect.
We present the results of first-principle calculations using the Vienna Ab-initio Simulation Package (VASP) for a new class of organometallics labeled TM3C6O6 (TM =Sc, Ti, V, Cr, Fe, Co, Ni and Cu) ...in the form of planar, two-dimensional, periodic free-standing layers. These materials, which can be produced by on-surface coordination on metallic surfaces, have a kagome lattice of TM ions. Calculating the structural properties, we show that all considered materials have local magnetic moments in the ground state, but four of them (with Fe, Co, Ni and Cu) show spin-crossover behavior by changing the lattice constant, which could be valuable for possible epitaxy routes on various substrates. Surprisingly, we find a very large richness of electronic and magnetic properties, qualifying these materials as highly promising metal-organic topological quantum materials. We find semi-conductors with nearest-neighbor ferromagnetic (FM) or antiferromagnetic (AFM) couplings for V, and Sc and Cr, respectively, being of potential interest to study spin ice or spin liquids on the 2D kagome lattice. Other TM ion systems combine AFM couplings with metallic behavior (Ti, Fe and Ni) or are ferromagnetic kagome metals like Cu3C6O6 with symmetry protected Weyl crossings at the Fermi surface. For the latter compound, the spin orbit coupling is shown to be responsible for small gaps which should allow the observation of the quantum anomalous Hall effect (QAHE).
The $GW$ approximation is a well-established method for calculating
ionization potentials and electron affinities in solids and molecules. For
numerous years, obtaining self-consistent $GW$ total ...energies in solids has
been a challenging objective that is not accomplished yet. However, it was
shown recently that the linearized $GW$ density matrix permits a reliable
prediction of the self-consistent $GW$ total energy for molecules F. Bruneval
et. al. J. Chem. Theory Comput. 17, 2126 (2021) for which self-consistent $GW$
energies are available. Here we implement, test, and benchmark the linearized
$GW$ density matrix for several solids. We focus on the total energy, lattice
constant, and bulk modulus obtained from the $GW$ density matrix and compare
our findings to more traditional results obtained within the random phase
approximation (RPA). We conclude on the improved stability of the total energy
obtained from the linearized $GW$ density matrix with respect to the mean-field
starting point. We bring compelling clues that the RPA and the $GW$ density
matrix total energies are certainly close to the self-consistent $GW$ total
energy in solids if we use hybrid functionals with enriched exchange as a
starting point.
The \(GW\) approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent \(GW\) total ...energies in solids has been a challenging objective that is not accomplished yet. However, it was shown recently that the linearized \(GW\) density matrix permits a reliable prediction of the self-consistent \(GW\) total energy for molecules F. Bruneval et. al. J. Chem. Theory Comput. 17, 2126 (2021) for which self-consistent \(GW\) energies are available. Here we implement, test, and benchmark the linearized \(GW\) density matrix for several solids. We focus on the total energy, lattice constant, and bulk modulus obtained from the \(GW\) density matrix and compare our findings to more traditional results obtained within the random phase approximation (RPA). We conclude on the improved stability of the total energy obtained from the linearized \(GW\) density matrix with respect to the mean-field starting point. We bring compelling clues that the RPA and the \(GW\) density matrix total energies are certainly close to the self-consistent \(GW\) total energy in solids if we use hybrid functionals with enriched exchange as a starting point.
