We suggest an approach for determining nanoobjects’ energy spectra depending on its total electric charge. The
approach was tested studying golden nanoparticles of different sizes surrounded by ligands of dodecanethiols. Quantum methods of Hartree-Fock and DFT were used to calculate energy spectra and capacitances for such gold nanoparticles consisting of up to 33 atoms of gold. Presence of “extra” levels in energy gap of nanobject’s spectra was revealed. Also dodecanethiol SCH2(CH2)10CH3 ligands influence on the total capacitance and energy spectrum of molecular nanocluster was shown. Finally transport characteristics for gold nanocluster based molecular single-electron transistor (MSET) were calculated using the obtained energy spectra.The simple energy spectra structure model used in the present work may allow single-electron transistor (SET) simulation for larger molecular systems.
KEYWORDS: Molecules, Fullerenes, Capacitance, Monte Carlo methods, Electron transport, Electrodes, Transistors, Platinum, Molecular electronics, Chemical elements
The relation between molecular energy spectra and transport characteristics properties of monomolecular singleelectron
tunneling transistor based on this molecule were investigated. In order to approach it we first calculated single-electron molecular energy spectra of small molecules of carborane C2B10H12, fullerene C60 and platinum
molecular cluster Pt5(CO)6(PPh3)4 for their different ground and excited charge energy states. Effective capacitance parameters and transport spectrum of single-electron states of each of the molecules were established and
the concept of molecular transport spectra was introduced. Using Monte Carlo simulation method we calculated transport characteristics of monomolecular single-electron transistor and gave a brief comparison with available
experimental data.
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