title: Proliferating miller indices of C20fullerene device under DFT-NEGF regime.
abstract: We present ab-initio scrutiny of electron transport through C20fullerene cleaved with gold electrodes having unique set of miller orientations. The three families of miller indices {100}, {110} and {111} are considered with four exclusive device models for elucidating electronic transport under applied potential of - 2 to +2V. Thereafter, the quantum calculations employing DFT-NEGF are performed for envisaging density of states, transmission function, energy levels, molecular orbitals, charge transfer. These electronic transfer parameters lead to the study of its two electrical parameters: current and conductance. We conclude that in molecular-devices of constituted miller family {110}, HOMO-LUMO gap are inversely proportional to extent of charge carriers. While for miller devices {100} and {111}, the situation is fully contrasting with HOMO-LUMO gap being directly proportional to its charge carriers. Another important conclusion is that the gold electrodes having miller family {100} and {111} are providing equal opportunity to fullerene molecule to imply its behavior while electrodes of miller family {110} are over shadowing the performance of fullerene molecule.
authors.affiliation: Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab, 143001, India. Electronic address: mkb1313@yahoo.com.
authors.forename: Milanpreet
authors.initials: M
authors.lastname: Kaur
authors.affiliation: Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab, 143001, India. Electronic address: sawhney_gndu@hotmail.com.
authors.forename: Ravinder Singh
authors.initials: RS
authors.lastname: Sawhney
authors.affiliation: Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab, 143001, India. Electronic address: englesderick@gmail.com.
authors.forename: Derick
authors.initials: D
authors.lastname: Engles
mesh_terms: D004579:Electron Transport; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D006046:Gold / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D006046:Gold
keywords: C(20) fullerene; Density Functional Theory (DFT); HOMO-LUMO gap (HLG); Non-Equilibrium Green’s Function (NEGF)