نتایج جستجو برای: tight binding method

تعداد نتایج: 2050197  

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه تبریز - دانشکده شیمی 1392

in the present work, a simple and sensitive method was developed for determination of morphine and heroin using gold nanoparticles as resonance rayleigh scattering (rrs) and colorimetric technique’s probe. synthesized gold nanoparticles by sodium citrate reduction method have a negative charge layer on their surfaces because of self-assembled citrate anions on their surface. binding of morphin...

2008
Cai-Zhuang Wang Kai-Ming Ho

The use of tight-binding formalism to parametrize electronic structures of crystals and molecules has been a subject of continuous interests since the pioneer work of Slater and Koster [1] more than a half of a century ago. Tight-binding method has attracted more and more attention in the last 20years due to the development of tight-binding potential models that can provide interatomic forces f...

Journal: Journal of Nanoanalysis 2017

Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

ربانی, حسن, علیپور, یوسف, مردانی, محمد,

In this paper, the electronic conductance of a polyacetylene polymer embedded between two simple chains is studied by using transfer matrix method within the tight-binding and first neighbor approach. Also, by adding benzene molecules to polyacetylene we obtain the system conductance in its conversion to polystyrene polymer. The results show that as the number of benzene molecules in the middle...

شکری, علی‌اصغر, نیک‌زاد, شقایق,

 In this paper, we examined the effect of gate voltage, bias voltage, contact geometries and the different bond lengths on the electrical transport properties in a nanostructure consisting of C60 molecule attached to two semi-infinite leads made of single wall carbon nanotubes in the coherent regime. Our calculation was based on the Green’s function method within nearest-neighbour tight-binding...

2008
Cai-Zhuang Wang Wen-Cai Lu Yong-Xin Yao Kai-Ming Ho

The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...

Journal: :Journal of Computational Electronics 2023

Abstract The calculation of the electron–phonon coupling from first principles is computationally very challenging and remains mostly out reach for systems with a large number atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide framework obtaining quantitative results at moderate computational costs. Herein, we present new method based on DFTB approach computing...

We describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. We present a new method for computing, electronic transport wave function and Greens function of the disordered Graphene. In this method, based on the small rectangular approximation, break up the potential barriers in to small parts. Then using the f...

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