Theoretical Investigation of Structural and Electronic Properties of Ruthenium Azopyridine Complexes Dyes for Photovoltaic Applications by Using DFT and TD-DFT Methods

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

15 صفحه اول

an investigation into translation of cultural concepts by beginner and advance student using think – aloud protocols

this research aims at answering the questions about translation problems and strategies applied by translators when translating cultural concepts. in order to address this issue, qualitative and quantitative study were conducted on two groups of subjects at imam reza international university of mashhad. these two groups were assigned as beginner and advanced translation students (10 students). ...

Substituted diphenyl butadiynes: a computational study of geometries and electronic transitions using DFT/TD-DFT.

This work is aimed at theoretical understanding of electronic absorption and emission energies of a series of substituted diphenyl butadiynes through an assessment of several TDDFT functionals and a detailed study of solvent effects on their ground and excited state structures and properties. Out of a series of functionals examined, the coulomb attenuated DFT functional CAM-B3LYP is found to be...

متن کامل

development of different optical methods for determination of glucose using cadmium telluride quantum dots and silver nanoparticles

a simple, rapid and low-cost scanner spectroscopy method for the glucose determination by utilizing glucose oxidase and cdte/tga quantum dots as chromoionophore has been described. the detection was based on the combination of the glucose enzymatic reaction and the quenching effect of h2o2 on the cdte quantum dots (qds) photoluminescence.in this study glucose was determined by utilizing glucose...

Excited-State Parameters of One Intramolecular Cyclization by TD-DFT, CIS and ZINDO Methods

Using a time-dependent-density functional theory (TD-DFT), Configuration Interaction Singles (CIS) and Zerner’s Intermediate Neglect of Differential Overlap (ZINDO) methods, we have investigated the UV-Visible spectra of one new intramolecular cyclization at before and after intramolecular attack. All structures were optimized at the B3LYP/6-311++G** level while UV-Visible parameters were calcul...

متن کامل

ذخیره 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: European Scientific Journal, ESJ

سال: 2018

ISSN: 1857-7431,1857-7881

DOI: 10.19044/esj.2018.v14n21p424