Experimental observation and computational identification of Sc@ Cu16+, a stable dopant-encapsulated copper cage

Nele Veldeman, Tibor Höltzl, Sven Neukermans, T. Veszprémi, Minh Tho Nguyen, Peter Lievens

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

We report a combined experimental and computational study of scandium doped copper clusters. The clusters are studied with time-of-flight mass spectrometry after laser fragmentation. Enhanced stabilities for specific cluster sizes in the mass abundance spectra are discussed using both electronic (shell closing) and geometric (symmetry) arguments. The exceptional stability observed for Cu16 Sc+ is investigated in detail computationally. Density functional geometry optimizations at the Becke-Perdew 1986-LANL 2-double-zeta (BP86/LANL2DZ) level result in a Frank-Kasper tetrahedron, encapsulating a scandium atom in a highly coordinated position. The high stability is therefore interpreted in terms of extremely stable dopant encapsulated structures featuring a closed electron shell. The thermodynamic stability, as indicated by the stable backbone and large binding energy per atom, the relatively small ionization energy, and the moderate electron affinity of the neutral Cu16 Sc cluster show that it has a superatom character, chemically similar to the alkaline-metal atoms.

Original languageEnglish
Article number011201
JournalPhysical Review A
Volume76
Issue number1
DOIs
Publication statusPublished - Jul 5 2007

Fingerprint

copper
scandium
atoms
encapsulating
closing
electron affinity
tetrahedrons
fragmentation
mass spectroscopy
binding energy
ionization
thermodynamics
optimization
symmetry
geometry
electronics
metals
lasers
electrons
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physics and Astronomy(all)

Cite this

Experimental observation and computational identification of Sc@ Cu16+, a stable dopant-encapsulated copper cage. / Veldeman, Nele; Höltzl, Tibor; Neukermans, Sven; Veszprémi, T.; Nguyen, Minh Tho; Lievens, Peter.

In: Physical Review A, Vol. 76, No. 1, 011201, 05.07.2007.

Research output: Contribution to journalArticle

Veldeman, Nele ; Höltzl, Tibor ; Neukermans, Sven ; Veszprémi, T. ; Nguyen, Minh Tho ; Lievens, Peter. / Experimental observation and computational identification of Sc@ Cu16+, a stable dopant-encapsulated copper cage. In: Physical Review A. 2007 ; Vol. 76, No. 1.
@article{37caeb84430f46ee8dd1b1c88181e5d9,
title = "Experimental observation and computational identification of Sc@ Cu16+, a stable dopant-encapsulated copper cage",
abstract = "We report a combined experimental and computational study of scandium doped copper clusters. The clusters are studied with time-of-flight mass spectrometry after laser fragmentation. Enhanced stabilities for specific cluster sizes in the mass abundance spectra are discussed using both electronic (shell closing) and geometric (symmetry) arguments. The exceptional stability observed for Cu16 Sc+ is investigated in detail computationally. Density functional geometry optimizations at the Becke-Perdew 1986-LANL 2-double-zeta (BP86/LANL2DZ) level result in a Frank-Kasper tetrahedron, encapsulating a scandium atom in a highly coordinated position. The high stability is therefore interpreted in terms of extremely stable dopant encapsulated structures featuring a closed electron shell. The thermodynamic stability, as indicated by the stable backbone and large binding energy per atom, the relatively small ionization energy, and the moderate electron affinity of the neutral Cu16 Sc cluster show that it has a superatom character, chemically similar to the alkaline-metal atoms.",
author = "Nele Veldeman and Tibor H{\"o}ltzl and Sven Neukermans and T. Veszpr{\'e}mi and Nguyen, {Minh Tho} and Peter Lievens",
year = "2007",
month = "7",
day = "5",
doi = "10.1103/PhysRevA.76.011201",
language = "English",
volume = "76",
journal = "Physical Review A",
issn = "2469-9926",
publisher = "American Physical Society",
number = "1",

}

TY - JOUR

T1 - Experimental observation and computational identification of Sc@ Cu16+, a stable dopant-encapsulated copper cage

AU - Veldeman, Nele

AU - Höltzl, Tibor

AU - Neukermans, Sven

AU - Veszprémi, T.

AU - Nguyen, Minh Tho

AU - Lievens, Peter

PY - 2007/7/5

Y1 - 2007/7/5

N2 - We report a combined experimental and computational study of scandium doped copper clusters. The clusters are studied with time-of-flight mass spectrometry after laser fragmentation. Enhanced stabilities for specific cluster sizes in the mass abundance spectra are discussed using both electronic (shell closing) and geometric (symmetry) arguments. The exceptional stability observed for Cu16 Sc+ is investigated in detail computationally. Density functional geometry optimizations at the Becke-Perdew 1986-LANL 2-double-zeta (BP86/LANL2DZ) level result in a Frank-Kasper tetrahedron, encapsulating a scandium atom in a highly coordinated position. The high stability is therefore interpreted in terms of extremely stable dopant encapsulated structures featuring a closed electron shell. The thermodynamic stability, as indicated by the stable backbone and large binding energy per atom, the relatively small ionization energy, and the moderate electron affinity of the neutral Cu16 Sc cluster show that it has a superatom character, chemically similar to the alkaline-metal atoms.

AB - We report a combined experimental and computational study of scandium doped copper clusters. The clusters are studied with time-of-flight mass spectrometry after laser fragmentation. Enhanced stabilities for specific cluster sizes in the mass abundance spectra are discussed using both electronic (shell closing) and geometric (symmetry) arguments. The exceptional stability observed for Cu16 Sc+ is investigated in detail computationally. Density functional geometry optimizations at the Becke-Perdew 1986-LANL 2-double-zeta (BP86/LANL2DZ) level result in a Frank-Kasper tetrahedron, encapsulating a scandium atom in a highly coordinated position. The high stability is therefore interpreted in terms of extremely stable dopant encapsulated structures featuring a closed electron shell. The thermodynamic stability, as indicated by the stable backbone and large binding energy per atom, the relatively small ionization energy, and the moderate electron affinity of the neutral Cu16 Sc cluster show that it has a superatom character, chemically similar to the alkaline-metal atoms.

UR - http://www.scopus.com/inward/record.url?scp=34547380887&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547380887&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.76.011201

DO - 10.1103/PhysRevA.76.011201

M3 - Article

AN - SCOPUS:34547380887

VL - 76

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 1

M1 - 011201

ER -