Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters

R. Car; J. L. Martins

doi:10.1016/0039-6028(81)90212-0

Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters

R. Car, J. L. Martins

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

27 Scopus citations

Abstract

We perform self-consistent pseudopotential calculations for the neutral clusters Li_n, Na_nand the singly ionized clusters Li_n⁺, Na_n⁺ with n ≤ 4. We find the equilibrium geometries, and calculate the binding energies and the ionization potentials. Our results show good agreement with the existing experimental data and the available results of much more elaborate configuration interaction calculations.

Original language	English (US)
Pages (from-to)	280-286
Number of pages	7
Journal	Surface Science
Volume	106
Issue number	1-3
DOIs	https://doi.org/10.1016/0039-6028(81)90212-0
State	Published - May 1 1981
Externally published	Yes

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(81)90212-0

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title = "Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters",

abstract = "We perform self-consistent pseudopotential calculations for the neutral clusters Lin, Nanand the singly ionized clusters Lin+, Nan+ with n ≤ 4. We find the equilibrium geometries, and calculate the binding energies and the ionization potentials. Our results show good agreement with the existing experimental data and the available results of much more elaborate configuration interaction calculations.",

author = "R. Car and Martins, {J. L.}",

year = "1981",

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doi = "10.1016/0039-6028(81)90212-0",

language = "English (US)",

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T1 - Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters

AU - Car, R.

AU - Martins, J. L.

PY - 1981/5/1

Y1 - 1981/5/1

N2 - We perform self-consistent pseudopotential calculations for the neutral clusters Lin, Nanand the singly ionized clusters Lin+, Nan+ with n ≤ 4. We find the equilibrium geometries, and calculate the binding energies and the ionization potentials. Our results show good agreement with the existing experimental data and the available results of much more elaborate configuration interaction calculations.

AB - We perform self-consistent pseudopotential calculations for the neutral clusters Lin, Nanand the singly ionized clusters Lin+, Nan+ with n ≤ 4. We find the equilibrium geometries, and calculate the binding energies and the ionization potentials. Our results show good agreement with the existing experimental data and the available results of much more elaborate configuration interaction calculations.

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U2 - 10.1016/0039-6028(81)90212-0

DO - 10.1016/0039-6028(81)90212-0

M3 - Article

AN - SCOPUS:49049149333

SN - 0039-6028

VL - 106

SP - 280

EP - 286

JO - Surface Science

JF - Surface Science

IS - 1-3

ER -

Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters

Abstract

All Science Journal Classification (ASJC) codes

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