Electronic Structure and Interface Energetics of CuBi2O4 Photoelectrodes
نویسندگان
چکیده
منابع مشابه
Molecular Electronic Structure and Energetics of the Isomers of Ti2H6
Ab initio calculations have been performed on five singlet and five triplet isomers which are minima on the two lowest potential energy surfaces of Ti2H6. We have used single-configuration ROHF as well as multiconfigurational methods, employing triple-ζ with polarization basis sets. Dynamic correlation effects are accounted for using second-order perturbation methods. Staggered and eclipsed C3v...
متن کاملEnergetics and Electronic Structure of h-BN Nanoflakes
We studied the energetics and electronic structure of hexagonal boron nitride (h-BN) nanoribbons with hydrogenated and clean edges with respect to the detailed edge shapes using density functional theory. Our calculations showed that the stability of h-BN edges strongly depends on the edge termination. In the case of hydrogenated edges, the formation energy is constant for all edge angles rangi...
متن کاملthe underlying structure of language proficiency and the proficiency level
هدف از انجام این تخقیق بررسی رابطه احتمالی بین سطح مهارت زبان خارجی (foreign language proficiency) و ساختار مهارت زبان خارجی بود. تعداد 314 زبان آموز مونث و مذکر که عمدتا دانشجویان رشته های زبان انگلیسی در سطوح کارشناسی و کارشناسی ارشد بودند در این تحقیق شرکت کردند. از لحاظ سطح مهارت زبان خارجی شرکت کنندگان بسیار با هم متفاوت بودند، (75 نفر سطح پیشرفته، 113 نفر سطح متوسط، 126 سطح مقدماتی). کلا ...
15 صفحه اولinvestigation 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 اولAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
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: The Journal of Physical Chemistry C
سال: 2020
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.0c08455