Atomic and electronic shells of Al77

X. G. Gong; D. Y. Sun; Xiao Qian Wang

doi:10.1103/PhysRevB.62.15413

Atomic and electronic shells of Al₇₇

X. G. Gong, D. Y. Sun, Xiao Qian Wang

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

27 Scopus citations

Abstract

We have carried out a first-principles calculation on the atomic and electronic shell structures for the experimentally characterized Al₇₇. The onionlike Al₇₇ structure can be described by a stable Al₁₃ inner core covered by a two-layer atomic shell. The stability of Al₇₇ is confirmed by structural optimization and electronic structure calculations. The interaction between Al₇₇ and its ligands is found to be ionic like. Our results on the electronic structure provide important information on electronic shell structures in large Al clusters.

Original language	English
Pages (from-to)	15413-15416
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	62
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.62.15413
State	Published - 15 Dec 2000
Externally published	Yes

Access to Document

10.1103/PhysRevB.62.15413

Cite this

@article{9b4bc82af6e1463fbde309ab5e0877c4,

title = "Atomic and electronic shells of Al77",

abstract = "We have carried out a first-principles calculation on the atomic and electronic shell structures for the experimentally characterized Al77. The onionlike Al77 structure can be described by a stable Al13 inner core covered by a two-layer atomic shell. The stability of Al77 is confirmed by structural optimization and electronic structure calculations. The interaction between Al77 and its ligands is found to be ionic like. Our results on the electronic structure provide important information on electronic shell structures in large Al clusters.",

author = "Gong, \{X. G.\} and Sun, \{D. Y.\} and Wang, \{Xiao Qian\}",

year = "2000",

month = dec,

day = "15",

doi = "10.1103/PhysRevB.62.15413",

language = "英语",

volume = "62",

pages = "15413--15416",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "0163-1829",

publisher = "American Physical Society",

number = "23",

}

TY - JOUR

T1 - Atomic and electronic shells of Al77

AU - Gong, X. G.

AU - Sun, D. Y.

AU - Wang, Xiao Qian

PY - 2000/12/15

Y1 - 2000/12/15

N2 - We have carried out a first-principles calculation on the atomic and electronic shell structures for the experimentally characterized Al77. The onionlike Al77 structure can be described by a stable Al13 inner core covered by a two-layer atomic shell. The stability of Al77 is confirmed by structural optimization and electronic structure calculations. The interaction between Al77 and its ligands is found to be ionic like. Our results on the electronic structure provide important information on electronic shell structures in large Al clusters.

AB - We have carried out a first-principles calculation on the atomic and electronic shell structures for the experimentally characterized Al77. The onionlike Al77 structure can be described by a stable Al13 inner core covered by a two-layer atomic shell. The stability of Al77 is confirmed by structural optimization and electronic structure calculations. The interaction between Al77 and its ligands is found to be ionic like. Our results on the electronic structure provide important information on electronic shell structures in large Al clusters.

UR - https://www.scopus.com/pages/publications/0034670837

U2 - 10.1103/PhysRevB.62.15413

DO - 10.1103/PhysRevB.62.15413

M3 - 文章

AN - SCOPUS:0034670837

SN - 0163-1829

VL - 62

SP - 15413

EP - 15416

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 23

ER -

Atomic and electronic shells of Al₇₇

Abstract

Access to Document

Other files and links

Fingerprint

Cite this