DOI: 10.1063/1.2345059. Near homogeneous variation of potentials in large systems and the electronic structure of molecular quantum dots

Near homogeneous variation of potentials in large systems and the electronic structure of molecular quantum dots

10.1063/1.2345059

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

It is shown from Kohn-Sham (KS) density-functional theory that in a large molecular system, the Coulomb potential, molecular electrostatic potential, and KS effective potential may exhibit an approximately homogeneous variation in space, in response to a small change of the electron number. The homogeneous variation of potentials underlies the constant interaction (CI) model of quantum dots (QDs) and is related to the delocalization and invariance of KS orbitals, the identical shift of KS levels, and a natural definition of the QD capacitance. Calculation results of a fullerene C60 and a single-walled carbon nanotube are presented. Although the homogeneity of the potential variation is not perfect, it seems to lead to fairly good approximation of the CI model to the addition energy spectra of these systems.

Bibliography

Luo, J., Yang, Z. Q., Xue, Z. Q., Liu, W. M., & Wu, J. L. (2006). Near homogeneous variation of potentials in large systems and the electronic structure of molecular quantum dots. The Journal of Chemical Physics, 125(9).

Authors 5

Ji Luo (first)
Zhong Qin Yang (additional)
Zeng Quan Xue (additional)
Wei Min Liu (additional)
Jin Lei Wu (additional)

References 31 Referenced 7

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Dates

Type	When
Created	19 years ago (Aug. 31, 2006, 6:14 p.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 11:59 p.m.)
Indexed	1 month ago (July 30, 2025, 6:47 a.m.)
Issued	19 years ago (Sept. 1, 2006)
Published	19 years ago (Sept. 1, 2006)
Published Online	19 years ago (Sept. 1, 2006)
Published Print	18 years, 11 months ago (Sept. 7, 2006)

Funders 0

None

BibTeX

@article{Luo_2006, title={Near homogeneous variation of potentials in large systems and the electronic structure of molecular quantum dots}, volume={125}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2345059}, DOI={10.1063/1.2345059}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Luo, Ji and Yang, Zhong Qin and Xue, Zeng Quan and Liu, Wei Min and Wu, Jin Lei}, year={2006}, month=sep }

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