Theoretical studies on electronic properties of a new carbon allotrope with paring of pentagonal and heptagonal rings
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Theoretical studies on electronic properties of a new carbon allotrope with paring of pentagonal and heptagonal rings Aliasghar Shokri1,a
, Ebrahim Keshavarz Safari2
1 Department of Physics, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, Iran 2 Department of Physics, Bu-Ali Sina University, P.O. Box 65174, Hamedan, Iran
Received: 14 April 2020 / Accepted: 24 August 2020 © Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In recent years, modeling and simulation techniques have been pioneered in the field of prediction existence or ability to synthesize new structures and to study physical and chemical properties. One of these methods is first-principles computations, which are based on the Kohn–Sham density functional theory (DFT). In this work, we predict a new kind of two-dimensional (2D) carbon allotrope by a tiny size building block with interesting properties. A systematic study of the structural and electronic properties on a non-hexagonal flat carbon allotrope has been performed in two different phases that consist of pentagonal (P≡ {C5 }) and heptagonal (H≡ {C7 }) rings, as well as a carbon nanotube (CNT), by using the DFT computational method. Hence, we obtain optimized lattice structures, bond lengths, density of states (DOS), band structure, the isosurface, and the difference charge density for these both novel two-dimension (2D) materials. The results show that regardless of the type of structure, the nanostructures are electrically metallic. It is anticipated that the results of the present work can be useful in the experimental synthesis of these materials and their potential applications in the future.
1 Introduction Recently, carbon-based nanostructures have received much attention due to their potential for application improvement in electronics and optoelectronics with novel properties [1]. In the periodic table of elements, the carbon atom is the sixth element that makes up its electron is 1s 2 2s 2 2 p 2 . The two 2s and 2 p orbitals have very little energy difference compared to the energy released in chemical bonds, so the first-type orbital may be combined with a number of the second-type orbitals to create the equivalent hybrid orbitals. Hybridization of carbon element in combination can appear different as sp, sp 2 and sp 3 . This causes a variety of compounds including carbon amorphous, diamond and graphite (3D), graphene and its family (2D), carbon nanotubes (CNT) and nanoribbons (1D), and also fullerenes or C60 (0D), which are made by this element. The discovery of new carbon allotropes including the fullerene by Smalley et al. [2], CNT by Iijima in 1991 [3], and the graphene by Novoselov
a e-mail: [email protected] (corresponding author)
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et al. in 2004 [4] has created a new research area to investigate the physical and chemical properties of different types of carbon-based materials. Among these allotropes, graphene is a 2D sheet with
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