Related papers: Designing rigid carbon foams
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…
Carbon materials are attracting increasing attention due to the novelty of the associated physical properties and the potential applications in high-tech devices. The possibility to achieve outstanding properties in macroscopic carbon…
I propose that a dopant charge singlet bonding state may arise from the hybridization of molecular orbitals in a cluster containing 13 Cu atoms in the CuO2 plane of the superconducting cuprates. This singlet state forms a pre-formed pair…
We investigate the superfluid properties of two-dimensional driven Bose liquids, such as polariton condensates, using their long-wavelength description in terms of a compact Kardar-Parisi-Zhang (KPZ) equation for the phase dynamics. We…
Results based on {\em ab initio} density functional calculations indicate a general graphitization tendency in ultrathin slabs of cubic diamond, boron nitride, and many other cubic structures including rocksalt. Whereas such compounds often…
Among the different types of switchable molecular compounds, sublimable Fe(II) SCO molecules provide a suitable platform to develop smart devices that respond to external stimuli. Here we report the synthesis, crystallographic structure and…
Carbon nanotubes bridge the molecular and crystalline quantum worlds, and their extraordinary electronic, mechanical and optical properties have attracted enormous attention from a broad scientific community. We review the basic principles…
Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…
The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA were substituted by the Sn atom and all the 9 geometries were…
We report the production and characterization of a form of amorphous carbon films with sp/sp2 hybridization (atomic fraction of sp hybridized species > 20%) where the predominant sp bonding appears to be (=C=C=)n cumulene. Vibrational and…
Albeit difficult to access experimentally, the density of states (DOS) is a key parameter in solid state systems which governs several important phenomena including transport, magnetism, thermal, and thermoelectric properties. We study DOS…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Carbon-based nanostructures possessing {\pi}-electron magnetism have attracted tremendous interest due to their great potential for nano spintronics. In particular, quantum chains with magnetic molecular units synthesized by on-surface…
Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional…
By means of theoretical modeling and experimental synthesis and characterization, we investigate the structural properties of amorphous Zr-Si-C. Two chemical compositions are selected, Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07. The amorphous…
Magnetic tweezers are used to study the mechanical response under torsion of single nucleosome arrays reconstituted on tandem repeats of 5S positioning sequences. Regular arrays are extremely resilient and can reversibly accommodate a large…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…