A simple tight-binding model for typical graphyne structures
نویسندگان
چکیده
منابع مشابه
investigating the feasibility of a proposed model for geometric design of deployable arch structures
deployable scissor type structures are composed of the so-called scissor-like elements (sles), which are connected to each other at an intermediate point through a pivotal connection and allow them to be folded into a compact bundle for storage or transport. several sles are connected to each other in order to form units with regular polygonal plan views. the sides and radii of the polygons are...
Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model
In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...
متن کاملA tight binding model for water.
We demonstrate for the first time a tight binding model for water incorporating polarizable oxygen atoms. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature, missing in current tight binding and semie...
متن کاملA tight-binding model for MoS2 monolayers.
We propose an accurate tight-binding parametrization for the band structure of MoS2 monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for other monolayer dichalcogenides. A parametrization that includes spin-orbit coupling is also provided. The proposed set of model parameters reproduce both the corr...
متن کاملA simple tight-binding model for the study of 4d transition metals under pressure
Recently we have developed a simple tight-binding (TB) model of transition metals in the region near the middle of the 4d-series tuned to mimic molybdenum. The energetic, structural and melting properties deriving from this model are quite close to those obtained in previous first-principles work on Mo. TB approaches, reasonably accurate but computationally less demanding than first-principles ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: New Journal of Physics
سال: 2012
ISSN: 1367-2630
DOI: 10.1088/1367-2630/14/11/113007