Fully Relativistic Density-Functional-Theory Calculations for Intermetallic Compounds of Pb and Element 114

نویسندگان

  • V. Pershina
  • J. Anton
  • B. Fricke
چکیده

Theoretical predictions of adsorption behaviour is very important for chemical identification of the heaviest elements using gas-phase chromatography techniques or electrochemical deposition from aqueous solutions. Earlier, we have predicted the adsorption enthalpy Hads and the temperature Tads for element 112 with respect to that of Hg on gold (100) surface [1,2]. Recent experiments have confirmed theoretically predicted similarity of element 112 with Hg [3]. This work is an initial step in the long-term project on predicting adsorption behaviour of element 114 with respect to that of Pb on various metal surfaces. Here, we present calculations of binding energies De and other spectroscopic properties of the dimers of Pb and element 114 with group 10, 11 and 14 elements. The calculations were performed using the 4component Density Functional Theory method (4c-DFT) in the spin-polarized version (non-collinear approximation) [4]. The results for group 10 and 11 dimers are summarized in Table 1. Results for the dimers of Pb and element 114 with group 14 elements are given in Table 2.

برای دانلود رایگان 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

Prediction of the Adsorption Behaviour of Pb and Element 114 on Inert Surfaces from ab initio Dirac-Coulomb Atomic Calculations

For the chemical identification of the heaviest elements, like 112 and 114, which are of current interest, predictions of their adsorption behaviour on various surfaces used in the experiments are essential. Recently, we have predicted adsorption of element 114 and its homolog Pb on metal surfaces on the basis of the fully relativistic density functional theory calculations of intermetallic com...

متن کامل

A Ship-in-a-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified for Furfural Hydrogenation

Intermetallic compounds are garnering increasing attention as efficient catalysts for improved selectivity in chemical processes. Here, using a ship-in-a-bottle strategy, we synthesize single-phase platinum-based intermetallic nanoparticles (NPs) protected by a mesoporous silica (mSiO2) shell by heterogeneous reduction and nucleation of Sn, Pb, or Zn in mSiO2-encapsulated Pt NPs. For selective ...

متن کامل

Investigation of phononic and thermal properties of the compound FeAl and Fe3Al using pseudopotentials method (Research Article)

Iron aluminide intermetallic compound, including compounds that have great features is that it's so great properties, due to its increasing use in industry is different. In thiswork, structural and dynamic properties of FeAl compounds including the structure of energybands, density of states, phonon and thermal properties in two-phase structures regularly evaluated and calculated. Calculations ...

متن کامل

Relativistic ab initio Study of HgAu, Homologue of the Superheavy 112Au

Predictions of the interaction of the superheavy elements with various surfaces are essential for their identification and separation. Recently, we have predicted the adsorption properties of the superheavy element 112 on inert surfaces [1]. The calculations were performed using the fully relativistic Dirac-Coulomb Hamiltonian combined with the coupled cluster method. The accuracy of the result...

متن کامل

Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2007