Ab-initio molecular characterization of nonclassical fullerenes cluster using two probe approach
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We outline the scrutiny of the two probe devices formed by placing the nonclassical fullerene molecules CM (20 # M # 30) within semi-infinite gold electrodes using density functional theory. The electronic structure and molecular orbitals of isolated fullerene molecules are broadened to form junction devices with charge injection at zero as well as variegated bias respectively. The molecular junctions thus formed are contemplated for two important electrical constitutions, current, and conductance. These parameters are then elaborated and contemplated for their electronic parameters namely, the density of states, transmission coefficient, molecular orbitals, molecular projected self-consistent Hamiltonian states, electron density, and Mulliken population. We conclude that C20 and C24 fullerene molecule exhibits extremely metallic behavior while others fail to demonstrate such behavior. The molecular device, thus formed, strongly supports the superconductive behavior of the C24 molecule with an ability to easily adapt by modulating its active molecular orbitals under applied potential.
I. INTRODUCTION
Fullerenes are probably the most interesting material having carbon atoms rolled up in spherical configuration.1–5 The multitudinous approaches have been developed to produce this alien material for the native applications.6–8 The famous C60 Buckminsterfullerene was first introduced in 19859 and since then peculiar attempts are being explored to produce its family variants, especially the smaller fullerenes. The smaller fullerenes, usually called the nonclassical ones, are analogous to the number of carbon atoms present in the cage with at least 12 pentagons (as that in the smallest structure, C20).10 None of these fullerenes follow the isolated pentagon rule (IPR), but convoy pentagon adjacency penalty rule (PAPR)11–13 to determine its stability. In this paper, we consider the first five smallest fullerenes, C20, C24, C26, C28, and C30 with Ih, D6d, D3h, D2, and D5h symmetry and zero, two, three, four, and five hexagons along with 12 pentagons in their cages respectively. These exceptional materials are contemplated in the two probe device junctions with fullerene molecule sandwiched between semi-infinite gold electrodes. The property of this standardized structure depends on the types of molecules and their characteristics.14–16 The smallest member, C20 fullerene was first experimentally produced by H. Prinzbach et al.17 and has been studied as a molecule18,19 and as device mode within 1-D20 and 3-D gold electrodes.21 The next member, Contributing Editor: Mauricio Terrones a) Address all correspondence to this author. e-mail: [email protected] DOI: 10.1557/jmr.2016.511
C24 fullerene had been scrutinized in molecular model22,23 and in 3-D gold electrodes24 for its orientation angle of 0–90° along with its transmission and current curves. In 2013, M. Kaur et al.25 compared the pure C24 and its doped variants in device configurations using semiempirical extended Hückel theory. It was concluded that the pure C24 exhibits superc
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