Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1-7)

Reiko Kishi, Atsushi Nakajima, Suehiro Iwata, Koji Kaya

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The geometries, ionization energies and adsorption energies of siliconsodium binary clusters (SinNa, n=1-7) were studied with ab initio MO calculations. All the calculations were carried out at the restricted Hartree-Fock level of approximation for both closed and open shell systems. The structure of the most stable isomer of the SinNa clusters keeps the frame of the corresponding Si cluster unchanged. The electronic structure of SinNa is similar to that of the corresponding negative ions Si-n. The ionization energies of SinNa were evaluated with the ΔSCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.

Original languageEnglish
Pages (from-to)200-206
Number of pages7
JournalChemical Physics Letters
Volume224
Issue number1-2
DOIs
Publication statusPublished - 1994 Jul 8

Fingerprint

Ionization potential
Electronic structure
Shells (structures)
electronic structure
Isomers
ionization
Negative ions
Adsorption
negative ions
self consistent fields
Geometry
energy
isomers
adsorption
geometry
approximation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1-7). / Kishi, Reiko; Nakajima, Atsushi; Iwata, Suehiro; Kaya, Koji.

In: Chemical Physics Letters, Vol. 224, No. 1-2, 08.07.1994, p. 200-206.

Research output: Contribution to journalArticle

@article{4f89c47db6014a1f8da0a54ca554c0fe,
title = "Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1-7)",
abstract = "The geometries, ionization energies and adsorption energies of siliconsodium binary clusters (SinNa, n=1-7) were studied with ab initio MO calculations. All the calculations were carried out at the restricted Hartree-Fock level of approximation for both closed and open shell systems. The structure of the most stable isomer of the SinNa clusters keeps the frame of the corresponding Si cluster unchanged. The electronic structure of SinNa is similar to that of the corresponding negative ions Si-n. The ionization energies of SinNa were evaluated with the ΔSCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.",
author = "Reiko Kishi and Atsushi Nakajima and Suehiro Iwata and Koji Kaya",
year = "1994",
month = "7",
day = "8",
doi = "10.1016/0009-2614(94)00543-5",
language = "English",
volume = "224",
pages = "200--206",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1-7)

AU - Kishi, Reiko

AU - Nakajima, Atsushi

AU - Iwata, Suehiro

AU - Kaya, Koji

PY - 1994/7/8

Y1 - 1994/7/8

N2 - The geometries, ionization energies and adsorption energies of siliconsodium binary clusters (SinNa, n=1-7) were studied with ab initio MO calculations. All the calculations were carried out at the restricted Hartree-Fock level of approximation for both closed and open shell systems. The structure of the most stable isomer of the SinNa clusters keeps the frame of the corresponding Si cluster unchanged. The electronic structure of SinNa is similar to that of the corresponding negative ions Si-n. The ionization energies of SinNa were evaluated with the ΔSCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.

AB - The geometries, ionization energies and adsorption energies of siliconsodium binary clusters (SinNa, n=1-7) were studied with ab initio MO calculations. All the calculations were carried out at the restricted Hartree-Fock level of approximation for both closed and open shell systems. The structure of the most stable isomer of the SinNa clusters keeps the frame of the corresponding Si cluster unchanged. The electronic structure of SinNa is similar to that of the corresponding negative ions Si-n. The ionization energies of SinNa were evaluated with the ΔSCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.

UR - http://www.scopus.com/inward/record.url?scp=0001416593&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001416593&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(94)00543-5

DO - 10.1016/0009-2614(94)00543-5

M3 - Article

AN - SCOPUS:0001416593

VL - 224

SP - 200

EP - 206

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -