Related papers: Nonorthogonal tight-binding model for hydrocarbons
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…
The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems,…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Small hydrocarbons are an important organic reservoir in protostellar and protoplanetary environments. Constraints on desorption temperatures and binding energies of such hydrocarbons are needed for accurate predictions of where these…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
A new mesoscale mechanical model, describing elastic interactions in carbon nanotubes (CNT) and other nanofilaments, is proposed. Functional form of the developed model is based on enhanced vector model (EVM) that describes basic types of…
Hydrogen bonds are a common feature in protein folding and aggregation. Due to their chemical peculiarities in terms of strength and directionality, a particular attention must be paid to the definition of the hydrogen bond potential…
Linear nanotubular boron-carbon heterojunctions are systematically constructed and studied with the help of ab initio total energy calculations. The structural compatibility of the two classes of materials is shown, and a simple recipe that…