Real-space representation of electron localization and shell structure in jelliumlike clusters

Q. Sun; Q. Wang; J. Z. Yu; V. Kumar; Y. Kawazoe

doi:10.1103/PhysRevB.63.193408

Real-space representation of electron localization and shell structure in jelliumlike clusters

Q. Sun, Q. Wang, J. Z. Yu, V. Kumar, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

Results of first-principles calculations on pure and doped aluminum clusters are analyzed using the electron localization function (ELF) to obtain a real-space representation of the electronic shell structure. Our results provide a quantitative analysis of the bonding nature and localization of charge in jelliumlike metal clusters and show that similar to atoms, ELF reproduces the electronic shell structure of clusters in real space.

Original language	English
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	63
Issue number	19
DOIs	https://doi.org/10.1103/PhysRevB.63.193408
Publication status	Published - 2001 Apr 26

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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abstract = "Results of first-principles calculations on pure and doped aluminum clusters are analyzed using the electron localization function (ELF) to obtain a real-space representation of the electronic shell structure. Our results provide a quantitative analysis of the bonding nature and localization of charge in jelliumlike metal clusters and show that similar to atoms, ELF reproduces the electronic shell structure of clusters in real space.",

author = "Q. Sun and Q. Wang and Yu, {J. Z.} and V. Kumar and Y. Kawazoe",

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N2 - Results of first-principles calculations on pure and doped aluminum clusters are analyzed using the electron localization function (ELF) to obtain a real-space representation of the electronic shell structure. Our results provide a quantitative analysis of the bonding nature and localization of charge in jelliumlike metal clusters and show that similar to atoms, ELF reproduces the electronic shell structure of clusters in real space.

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