Synthesis and ab initio calculations of nanolaminated (Cr,Mn)2AlC compounds

نویسندگان

  • Aurelija Mockuté
  • Martin Dahlqvist
  • Jens Emmerlich
  • Lars Hultman
  • Jochen M Schneider
  • Per O A Persson
  • Johanna Rosén
  • Aurelija Mockute
  • Jochen M. Schneider
  • Per O. Å. Persson
  • Johanna Rosen
چکیده

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

متن کامل

Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds

Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...

متن کامل

AB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C).

In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were   investigated at HF and B3LYP level using the AB initio 6-31G* and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). The physico-chemical and biochemical properties of uracil and cytosine are one of...

متن کامل

Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase

Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...

متن کامل

Synthesis and Applicationof New Fluorescein Analogues

In this project, new derivatives of fluorescein were synthesized using the reaction of maleic anhydride and saccharin with phenol derivatives in the presence of ZnCl2, and their structures were elucidated by UV, IR, and NMR spectroscopy. Fluorimetry studies showed that, the synthesized compounds can be utilized as fluorescent agents, and their efficiencies were dependent on pH of solution. Acco...

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

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2013