Change of the 7Be half-life in host media

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Farshid Gholamian, Reza Sarhaddi and Mohammad Mehdi Firoozabadi. Change of the 7Be half-life in host media[J]. Chinese Physics C.
Farshid Gholamian, Reza Sarhaddi and Mohammad Mehdi Firoozabadi. Change of the 7Be half-life in host media[J]. Chinese Physics C. shu
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Received: 2020-02-02
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Change of the 7Be half-life in host media

    Corresponding author: Mohammad Mehdi Firoozabadi, mfiroozabadi@birjand.ac.ir
  • Department of Physics, Faculty of Sciences, University of Birjand, Birjand, Iran

Abstract: First-principle calculations within the density functional theory framework are used to study the probability of electron capture of the 7Be nucleus. For this purpose, electron density at the 7Be nucleus is computed in Al, Au, Pd, Pt, and Pb environments. Our results show that the half-life of 7Be has been changed by implanting 7Be in host environments. Electron affinity of the media and confinement effects are responsible for changing the half-life of 7Be nucleus. Moreover, electric potential at the 7Be nucleus is calculated. Results show that variations of the electric potential are usually consistent with electron density at the 7Be nucleus.

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    I.   INTRODUCTION
    • It is generally known that the rate of decay is independent to be the external conditions. Among various types of nuclear decays, orbital electron capture (EC) and internal convention (IC) have been slightly affected by external conditions, since these processes could be sensitive to the chemical state of the atom [1].

      In 1947, Segrè [2] and Daudel [3] were first suggested that the decay rate of a radioactive nucleus can be changed in EC and IC processes. The nuclear decay rate can be dependent on the chemical environment. For light elements like 7Be, the change of the electron distribution might be considerable. The $ (1{\rm{s}})^2 (2{\rm{s}})^2 $ electron shell of the Be atom is attractive to investigate changes in the nuclear half-life, since the contribution of 2s electrons is relatively large.

      From 1947, many scientists studied the change of the 7Be half-life. A detailed review of previous works can be given in Ref. [4]. Recently, it was found that the half-life of the 7Be is changed by interacting with electronegativity atoms [5]. Furthermore, Ohtsuki et al. [6,7] found that the decay rate of 7Be encapsulated in the center of $ {\rm{C}}_{60} $ speeds up. They attributed their results to the existence of $ \pi $ electrons and distribution of the electrons inside of the $ {\rm{C}}_{60} $ fullerene. Moreover, calculations of the change of the 7Be decay rate are consistent with experimental data [5,8,4].

      Ray et al. [9] found that electron affinity of the media plays an important role in modifications of 7Be half-life by implanting in the host media. Li et al. [10] found that 7Be half-life in Pd is about 0.8±0.2% shorter than its half-life in Au. Also, they discovered that decay rate of the 7Be in Pt is slower, about 0.17±0.13%, compared to that of 7Be in Al. Furthermore, confinement effects can be investigated in the change of the 7Be decay rate. Ray et al. [11] investigated the confinement effect by measuring half-life of the 7Be in Pb and Pd samples. It found that the half-life of the 7Be in Pd is shorter than its half-life in Pb by 0.82±0.16%. Also, their results show a ~0.2% increase of 7Be decay rate in the Pd structure compared to that of 7Be in the Pb sample within the density functional theory (DFT) method by WIEN2k code [12]. It shows that results computed using the linearized augmented plane wave (LAPW) method cannot explain the observed change in the decay rate of the 7Be nucleus in Pd compared to that of 7Be in Pb.

      The EC decay rate can be predicted in Ref. [13]. Also, change of the EC decay rate, $ d\lambda_{EC} $, which is proportional with electron density at the nucleus, can be given by [14,15]:

      $ d\lambda_{EC} = \left(\frac{\rho_e}{\rho_{e_{ref}}}-1\right)\lambda_{ref}, $

      (1)

      where $ \lambda_{EC} $ and $ \rho_e $ are EC decay rate and electron density at the nucleus, respectively.

      In this paper, we present our results with the investigation of electron affinity and confinement effects on modification of the 7Be half-life in different host media. For this consideration, electron density at the 7Be nucleus is computed within the DFT framework. Also, our results are compared with experimental data. Moreover, we calculate variations of the electric potential at the 7Be nucleus in all structures, and compare with results for the electron density at the nucleus.

    II.   COMPUTATIONAL METHODS
    • Calculations were performed by using the BAND program in the Amsterdam Density Functional (ADF) package [16]. The BAND program is a separate program based on the DFT method for periodic systems, such as crystals, bulk materials, and polymers.

      To get a good agreement with experiments, the meta generalized gradient approximation (meta-GGA) is used by including Minnesota 2006 local (M06-L) functional. Moreover, the triple zeta plus polarization (TZP) functions are employed with a small frozen core. All-electron quadruple zeta plus four polarization (QZ4P), which is the most extensive and the accurate basis set, are used in computations.

      Relativity effects are also considered in computations. It has a small effect on almost all properties; however, it can be important to calculate electron density at the nucleus in structures with heavy atoms. The spin-orbit coupling is used in computations is the best level included in the package.

    III.   RESULTS
    • First, we investigated the equilibrium lattice constants by performing geometry optimization. Table 1 shows basic parameters of the species. All of the simulated samples have a face-centered cubic (fcc) structure. All of the calculations are performed by taking the average electron density at the 7Be nucleus.

      Sample Structure Lattice constant (Å) Electron affinity (eV)
      Al fcc 4.05 0.43
      Au fcc 4.07 2.308
      Pd fcc 3.89 0.56
      Pt fcc 3.92 2.125
      Pb fcc 4.95 0.37

      Table 1.  Basic parameters of the host media [17]

      Calculations are performed to obtain the minimum energy corresponds to the equilibrium lattice constants. Accordingly, results show that systems remain stable in the fcc structure with implanting Be atom in them.

      Results of the electron density at the 7Be nucleus, which are summarized in Table 2, show that the half-life of the 7Be at the Pt sample is the lowest among the calculated environments.

      Sample $\rho_e$(e/Bohr3) Percent difference from Be metal
      $\lambda_{EC}$ (%) $\Delta V_{c}$
      Be 34.51
      Al 34.76 0.71 0.033
      Au 34.86 1.01 0.119
      Pd 34.87 1.04 0.121
      Pt 34.97 1.33 0.104
      Pb 34.54 0.10 0.031

      Table 2.  Properties at the 7Be nucleus in host media

    • A.   Influence of the confinement effect on the 7Be half-life

    • To investigate the confinement effect on the half-life, we electron density at the 7Be nucleus in the Pd lattice is compared to that of the Pb structure, since the electron affinity of them is very low and similar. Results show that half-life of the 7Be is lower in Pd structure by 0.95%, which has a good agreement with experimental data within the uncertainty limits in Ref. [11].

      Furthermore, electron density at the 7Be nucleus is obtained in the Al lattice. Our results show a 0.64% increase in the decay rate of the 7Be in Al compared to that in the Pb structure. Moreover, one can be predicted that half-life of the 7Be is decreased by more compressing the 7Be nucleus in host media.

    • B.   Influence of electron affinity of the media on the 7Be half-life

    • Recently influence of the high-electronegativity atoms on the 7Be half-life was investigated in Ref. [5]. The Be atom loses a large fraction of 2s valance electrons by interacting with high electronegativity atoms. Here, we studied influence of the electron affinity of the media on the nuclear decay rate of 7Be.

      For this investigation, electron density at the 7Be in Al is compared with Au structure. Both samples have an fcc structure with approximately same lattice constant (as shown in Table 1). In contrast, the electron affinity of the Au media (2.308 eV) is considerably larger relative to Al lattice (0.43 eV). Therefore, influence of the electron affinity on the decay rate of 7Be nucleus can be investigated by comparing electron density at the 7Be nucleus in two environments. The results show an increase of 0.29% in the 7Be decay rate in Au compared to that of 7Be in the Al sample.

      Moreover, the effect of electron affinity on decay rate of the 7Be is also confirmed by comparing electron density at the 7Be nucleus in Pd with Pt lattice. Calculations predict a change of the 7Be decay rate in the Pt sample, about 0.3%, relative to the Pd structure.

    • C.   Electric potential at the 7Be nucleus

    • To explicitly explain the variation of electron density at the nucleus due to both effects, changes of the electric potential at the 7Be nucleus, $ \Delta V_{c} $, are also investigated.

      Fig 1 compares variation of the electron density and electric potential at the 7Be nucleus. It shows that variations of the electron density change at the 7Be nucleus are usually consistent with changes of the electric potential at its nucleus.

      Figure 1.  Percent change in electron density and electric potential at the 7Be nucleus. Each percent difference is referenced to that of the Be metal.

    IV.   DISCUSSION
    • In conclusion, DFT calculations of the electron density, $ \rho_{e}(0) $, and the electric potential at the beryllium nucleus predicted that electron affinity and confinement effects of the media can be affected on the electron density at the 7Be nucleus. Also, Calculation results show that decay rate of the 7Be nucleus is increased by interacting with high electron affinity media.

      Moreover, the Be atom is compressed by confining into the dimension of the host lattice. In general, the 2s valance electrons are pushed toward the 7Be nucleus by compressing of Be atom; therefore, 2s electron density at the nucleus is increased. However, the situation can be complicated. The 2s electrons have a screening effect for 1s core electrons; thus nucleus would be seeing fewer 1s electrons, and 1s electron density at the nucleus slightly is reduced. Therefore, one expects that electron density at the nucleus increases in small compressing, while the 1s electron density at the nucleus can be decreased at more compression. Moreover, 1s electrons are pushed toward the 7Be nucleus upon further compression; therefore, electron density at the 7Be nucleus is increased again.

      However, obtained results from DFT calculations show that compression of the 7Be in host environments is not very complicated. Thus, decay rate of the 7Be nucleus increases by more confining into the dimension of host lattice.

    V.   CONCLUSIONS
    • Summarized, we have carried out accurate predictions for electron density at the 7Be nucleus in the host environment within first-principle calculations. The DFT computations show that variations of the 7Be decay rate in Pd and Pb within the uncertainty limits have a good agreement with experimental data in Ref. [11], where computed results using WIEN2k code cannot predict the observed change in the experiment.

      Furthermore, our results show that half-life of 7Be can be changed with a change in the attractive effective potential. Computations show that the change of the decay rate of the 7Be has a direct relation with value of the electron affinity of the host media. Moreover, confinement effects are investigated by comparing electron density at the 7Be nucleus in structures with same lattice constant. According to this study, half-life of the 7Be is decreased by more confinement of the Be atom.

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