Electronic properties of metal clusters (Ni13 to Ni87) and implications for chemisorption

Carl F. Melius; Thomas H. Upton; William A. Goddard

doi:10.1016/0038-1098(78)90475-1

Electronic properties of metal clusters (Ni₁₃ to Ni₈₇) and implications for chemisorption

Carl F. Melius
, Thomas H. Upton
, William A. Goddard

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

Abstract

First principles calculations of the electronic properties of Ni clusters (up to Ni₈₇) are reported. It is found that the ionization potential (IP) converges to bulk values (work function) by Ni₄₃, whereas the electron affinity (EA) is off by 2.5 eV, even for Ni₈₇. The conduction band of ∼16 eV appears converged by Ni₈₇. It is found that the electron density for surface atoms is significantly lower than the bulk value. The significance of these results for chemisorption on small metallic clusters and for modelling of chemisorption on bulk surfaces is discussed.

Original language	English
Pages (from-to)	501-504
Number of pages	4
Journal	Solid State Communications
Volume	28
Issue number	7
DOIs	https://doi.org/10.1016/0038-1098(78)90475-1
Publication status	Published - 1 Jan 1978
Externally published	Yes

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title = "Electronic properties of metal clusters (Ni13 to Ni87) and implications for chemisorption",

abstract = "First principles calculations of the electronic properties of Ni clusters (up to Ni87) are reported. It is found that the ionization potential (IP) converges to bulk values (work function) by Ni43, whereas the electron affinity (EA) is off by 2.5 eV, even for Ni87. The conduction band of ∼16 eV appears converged by Ni87. It is found that the electron density for surface atoms is significantly lower than the bulk value. The significance of these results for chemisorption on small metallic clusters and for modelling of chemisorption on bulk surfaces is discussed.",

author = "Melius, \{Carl F.\} and Upton, \{Thomas H.\} and Goddard, \{William A.\}",

year = "1978",

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TY - JOUR

T1 - Electronic properties of metal clusters (Ni13 to Ni87) and implications for chemisorption

AU - Melius, Carl F.

AU - Upton, Thomas H.

AU - Goddard, William A.

PY - 1978/1/1

Y1 - 1978/1/1

N2 - First principles calculations of the electronic properties of Ni clusters (up to Ni87) are reported. It is found that the ionization potential (IP) converges to bulk values (work function) by Ni43, whereas the electron affinity (EA) is off by 2.5 eV, even for Ni87. The conduction band of ∼16 eV appears converged by Ni87. It is found that the electron density for surface atoms is significantly lower than the bulk value. The significance of these results for chemisorption on small metallic clusters and for modelling of chemisorption on bulk surfaces is discussed.

AB - First principles calculations of the electronic properties of Ni clusters (up to Ni87) are reported. It is found that the ionization potential (IP) converges to bulk values (work function) by Ni43, whereas the electron affinity (EA) is off by 2.5 eV, even for Ni87. The conduction band of ∼16 eV appears converged by Ni87. It is found that the electron density for surface atoms is significantly lower than the bulk value. The significance of these results for chemisorption on small metallic clusters and for modelling of chemisorption on bulk surfaces is discussed.

UR - https://www.scopus.com/pages/publications/0018035166

U2 - 10.1016/0038-1098(78)90475-1

DO - 10.1016/0038-1098(78)90475-1

M3 - Article

AN - SCOPUS:0018035166

SN - 0038-1098

VL - 28

SP - 501

EP - 504

JO - Solid State Communications

JF - Solid State Communications

IS - 7

ER -

Electronic properties of metal clusters (Ni₁₃ to Ni₈₇) and implications for chemisorption

Abstract

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