Structural and electronic properties of small copper clusters: a first principles study

Carlo Massobrio; Alfredo Pasquarello; Roberto Car

doi:10.1016/0009-2614(95)00394-J

Structural and electronic properties of small copper clusters: a first principles study

Carlo Massobrio
, Alfredo Pasquarello
, Roberto Car

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

99 Scopus citations

Abstract

Equilibrium geometries and electronic properties of neutral Cu_n (n = 2, 3, 4, 6, 8, 10) clusters are determined via first principles calculations which treat s and d electrons on an equal footing. Overall, we find ground state and local minimum structures similar to those of Na_n. However, Cu_n clusters tend to prefer more compact arrangements. Electronic states with atomic s-character are strongly hybridized with d-states and located mostly at the band edges. Angular decomposition of the electronic wavefunctions in Cu_n clusters shows that their shell model character is significantly less pronounced than in Na_n clusters.

Original language	English (US)
Pages (from-to)	215-221
Number of pages	7
Journal	Chemical Physics Letters
Volume	238
Issue number	4-6
DOIs	https://doi.org/10.1016/0009-2614(95)00394-J
State	Published - Jun 2 1995
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(95)00394-J

Cite this

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title = "Structural and electronic properties of small copper clusters: a first principles study",

abstract = "Equilibrium geometries and electronic properties of neutral Cun (n = 2, 3, 4, 6, 8, 10) clusters are determined via first principles calculations which treat s and d electrons on an equal footing. Overall, we find ground state and local minimum structures similar to those of Nan. However, Cun clusters tend to prefer more compact arrangements. Electronic states with atomic s-character are strongly hybridized with d-states and located mostly at the band edges. Angular decomposition of the electronic wavefunctions in Cun clusters shows that their shell model character is significantly less pronounced than in Nan clusters.",

author = "Carlo Massobrio and Alfredo Pasquarello and Roberto Car",

note = "Funding Information: We acknowledgues efuld iscussionws ith W.A. de Heer.T his work has beenp artiallys upportebdy the Swiss National Science Foundationu nder Grants Nos. 20-31240.9(1C M) and 20-39528.9(3A P and RC)",

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doi = "10.1016/0009-2614(95)00394-J",

language = "English (US)",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Structural and electronic properties of small copper clusters

T2 - a first principles study

AU - Massobrio, Carlo

AU - Pasquarello, Alfredo

AU - Car, Roberto

N1 - Funding Information: We acknowledgues efuld iscussionws ith W.A. de Heer.T his work has beenp artiallys upportebdy the Swiss National Science Foundationu nder Grants Nos. 20-31240.9(1C M) and 20-39528.9(3A P and RC)

PY - 1995/6/2

Y1 - 1995/6/2

N2 - Equilibrium geometries and electronic properties of neutral Cun (n = 2, 3, 4, 6, 8, 10) clusters are determined via first principles calculations which treat s and d electrons on an equal footing. Overall, we find ground state and local minimum structures similar to those of Nan. However, Cun clusters tend to prefer more compact arrangements. Electronic states with atomic s-character are strongly hybridized with d-states and located mostly at the band edges. Angular decomposition of the electronic wavefunctions in Cun clusters shows that their shell model character is significantly less pronounced than in Nan clusters.

AB - Equilibrium geometries and electronic properties of neutral Cun (n = 2, 3, 4, 6, 8, 10) clusters are determined via first principles calculations which treat s and d electrons on an equal footing. Overall, we find ground state and local minimum structures similar to those of Nan. However, Cun clusters tend to prefer more compact arrangements. Electronic states with atomic s-character are strongly hybridized with d-states and located mostly at the band edges. Angular decomposition of the electronic wavefunctions in Cun clusters shows that their shell model character is significantly less pronounced than in Nan clusters.

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U2 - 10.1016/0009-2614(95)00394-J

DO - 10.1016/0009-2614(95)00394-J

M3 - Article

AN - SCOPUS:0001027481

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EP - 221

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Structural and electronic properties of small copper clusters: a first principles study

Abstract

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