相关论文: Amorphous state of sp$^2$ solid carbon
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning…
We report on the effect of sp3 hybridized carbon atoms in acene derivatives adsorbed on metal surfaces, namely decoupling the molecules from the supporting substrates. In particular, we have used a Ag(100) substrate and hydrogenated…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
Smectic order on arbitrary curved substrate can be described by a differential form of rank one (1-form), whose geometric meaning is the differential of the local phase field of the density modulation. The exterior derivative of 1-form is…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…
Topological phases support edge states that can be robust to material deformations and other perturbations. While well-studied in quantum systems, topological phases have also been observed in stochastic and biochemical systems, yet it…
Amorphous graphene or amorphous monolayer carbon (AMC) is a family of carbon films that exhibit a surprising sensitivity of electronic conductance to morphology. We combine deep learning-enhanced simulation techniques with percolation…
The symmetries of spontaneous lattice distortions in carbon nanotubes are investigated. When the degeneracy of the ground states remains discrete, there are solitons or domain walls connecting the different symmetry broken vaccua. These…
This review presents the covalent chemistry of carbon within the spin-radical concept of electron interaction. Using the language of valence bond trimodality, the regions of classical spinless covalence and its spin counterpart are defined.…
As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab-initio total-energy…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Solid-like behavior at low energies and long distances is usually associated with the spontaneous breaking of spatial translations at microscopic scales, as in the case of a lattice of atoms. We exhibit three quantum field theories that are…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…
The recombination dynamics of $^3$P oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O$_2$) is followed under conditions representative for cold clouds. It is found that both, formation of ground…
Amorphous solids are mechanically rigid while possessing a disordered structure similar to that of dense liquids. Recent research indicates that dynamical heterogeneity, spatio-temporal fluctuations in local dynamical behavior, might help…
Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane…
Within the framework of nonrelativisitic quantum electrodynamics we consider a single nucleus and $N$ electrons coupled to the radiation field. Since the total momentum $P$ is conserved, the Hamiltonian $H$ admits a fiber decomposition with…