First principle study of the structural and electronic properties of Nihonium
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MRS Advances © 2020 Materials Research Society DOI: 10.1557/adv.2020.159
First principle study of the structural and electronic properties of Nihonium Samuel A. Atarah 1, Martin N . H. Egblewogbe1, Gebreyesus. G Hagoss1 1
School of Physical And Mathematical Science, Department of Physics, University of Ghana. Legon, Ghana
* S. A. Atarah, E-mail: [email protected]
Abstract
Nihonium, Nh, is one of the newly synthesized elements. It has a high atomic number of 113, putting it in the same group as thallium, Tl. The properties of this element are largely unknown, and it is of interest to assess its (hypothetical) properties in the solid state. Elements in the same group of the periodic table as Nh are known to form binary and even tertiary compounds that have important semiconductor properties. This also makes studies on Nh attractive. We performed an ab initio computational study of its electronic structure adopting the local density and generalized gradient approximations for the exchange-correlation potential. The energy band diagrams, the total energies per volume of unit cells and density of states of Nh were compared to the known experimental and theoretical properties of elemental Tl , which lies in the same column above Nh in the periodic table. Within the limits of densityfunctional theory, it was found that solid Nh is expected to be a metal that is most stable in a hexagonal close packing structure.
INTRODUCTION The creation and study of supper heavy elements (SHEs) is an active research area. Within the last two decades such heavy elements created for study include Flerovium (Fl, Z =114), Nihonium (Nh, Z= 113), Moscovium, and Tennessine (Ts, Z = 117). Research into SHEs is fueled in part by the prediction of the island of stability [1] [2], where several heavy elements are stable with borderline stable elements in the neighbourhood of atomic number of Z = 114. Studies on new super heavy elements abound all in efforts to fully characterize them [3]. Interest in studying such new
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elements also stems partly from the possibility of finding novel characteristics that could be of technological relevance, such as for medical, defense or even energy solutions. Of interest in this study is the element of Nihonium. The element was created in 2004 when Bi-209 was fused with Zn-70 [4]. In the periodic table, Nh is in Group 13 along with B, Ga, Al, In and Tl, the latter being the closest homologue. Initial studies had been conducted toward understanding the properties of Nh [5] [6]. More recently, experimental studies using gas-phase chromatography [7] have also been applied to study Nh. The studies so far have largely focused on establishing the chemical properties of Nh. Theoretical studies of adsorption energy of Nh on a gold surface [8] have also been conducted. However the crystal stru
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