Related papers: T-shaped dimer of coronene
We analyze the vibrational properties of diamondoid compounds via Raman spectroscopy. The compounds are interconnected with carbon-carbon single bonds that exhibit exceptionally large bond lengths up to 1.71 A. Attractive dispersion…
The most energetically favourable arrangement of low-density electrons in an infinite two-dimensional plane is the ordered triangular Wigner lattice. However, in most instances of contemporary interest one deals instead with finite clusters…
The finite size behavior of the susceptibility, Binder cumulant and some even moments of the magnetization of a fully finite O(n) cubic system of size L are analyzed and the corresponding scaling functions are derived within a…
Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…
We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…
Dynamical friction is often modeled with reasonable accuracy by the widely used Chandrasekhar formula. However, in some circumstances, Chandrasekhar's local and uniform approximations can break down severely. An astrophysically important…
In the presence of axial magnetic fields that can be realized in deliberately buckled monolayer graphene, quasi-relativistic Dirac fermions may find themselves in a variety of broken symmetry phases even for weak interactions. Through a…
The main properties of realistic models for manganites are studied using analytic mean-field approximations and computational numerical methods, focusing on the two-orbital model with electrons interacting through Jahn-Teller (JT) phonons…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
Due to their anisotropy, layered materials are excellent candidates for studying the interplay between the in-plane and out-of-plane entanglement in strongly correlated systems. A relevant example is provided by 1T-TaS2, which exhibits a…
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…
Charge ordering is often found in the phase diagram of unconventional superconductors in close proximity to the superconducting state. This has led to the suggestion that fluctuations of charge order can mediate superconducting pairing.…
We describe a many-body theory for interlayer dispersion forces between weakly disordered atomically thin crystals and numerically investigate the role of disorder for different layer-separation distances and for different densities of…
Here we investigate how charge density waves (CDW), inherent to a monolayer, are effected by creating twisted van der Waals structures. Homobilayers of metallic transition metal dichalcogenides (TMDs), at small twist angles where there is…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
Compounds with two-dimensional (2D) layers of magnetic ions weakly connected by van der Waals bonding offer routes to enhance quantum behavior, stimulating both fundamental and applied interest. CrPS4 is one such magnetic van der Waals…
Interesting magnetic properties and spin-exchange interactions along various possible pathways in half-integral spin quantum magnetic tetramer system: A$_{2}$PO$_{4}$OH (A = Co, Cu) are investigated. Interplay of structural distortion and…
This study delves into the intriguing properties of 1H/1T-TaS$_2$ van der Waals heterostructure, focusing on the transparency of the 1H layer to the Charge Density Wave of the underlying 1T layer. Despite the sizable interlayer separation…
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory (DFT); in particular, the generalized…