Theoretical study of the ground and excited states of silicon clusters: Si8Hx

Keizo Nakajima, Kazunari Yoshizawa, Tokio Yamabe

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The electronic structures of small silicon clusters in the ground and excited states have been studied based on ab initio configuration interaction by the single-substitutions approximation method. We consider Si8Hx clusters of chain, branch, ladder, and cubic types as model compounds, due to their variety of molecular structures. Calculated Stokes shifts and oscillator strengths successfully reproduce the experimental electronic spectrum. These phenomena are well explained by the detailed analysis of the orbital patterns and energy level changes related to the excitation. The optical properties of the cubic Si cluster are considerably different from those of the other Si8 clusters. It shows zero oscillator strength, i.e., "forbidden transition," from the first to 20th excited states because of its high symmetry.

Original languageEnglish
Pages (from-to)4340-4346
Number of pages7
JournalJournal of Applied Physics
Volume88
Issue number7
DOIs
Publication statusPublished - Oct 1 2000
Externally publishedYes

Fingerprint

ground state
silicon
oscillator strengths
excitation
forbidden transitions
ladders
electronic spectra
configuration interaction
molecular structure
energy levels
substitutes
electronic structure
optical properties
orbitals
shift
symmetry
approximation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Theoretical study of the ground and excited states of silicon clusters : Si8Hx. / Nakajima, Keizo; Yoshizawa, Kazunari; Yamabe, Tokio.

In: Journal of Applied Physics, Vol. 88, No. 7, 01.10.2000, p. 4340-4346.

Research output: Contribution to journalArticle

@article{6a1c7959999d4c86846de432388f7fe0,
title = "Theoretical study of the ground and excited states of silicon clusters: Si8Hx",
abstract = "The electronic structures of small silicon clusters in the ground and excited states have been studied based on ab initio configuration interaction by the single-substitutions approximation method. We consider Si8Hx clusters of chain, branch, ladder, and cubic types as model compounds, due to their variety of molecular structures. Calculated Stokes shifts and oscillator strengths successfully reproduce the experimental electronic spectrum. These phenomena are well explained by the detailed analysis of the orbital patterns and energy level changes related to the excitation. The optical properties of the cubic Si cluster are considerably different from those of the other Si8 clusters. It shows zero oscillator strength, i.e., {"}forbidden transition,{"} from the first to 20th excited states because of its high symmetry.",
author = "Keizo Nakajima and Kazunari Yoshizawa and Tokio Yamabe",
year = "2000",
month = "10",
day = "1",
doi = "10.1063/1.1289048",
language = "English",
volume = "88",
pages = "4340--4346",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "7",

}

TY - JOUR

T1 - Theoretical study of the ground and excited states of silicon clusters

T2 - Si8Hx

AU - Nakajima, Keizo

AU - Yoshizawa, Kazunari

AU - Yamabe, Tokio

PY - 2000/10/1

Y1 - 2000/10/1

N2 - The electronic structures of small silicon clusters in the ground and excited states have been studied based on ab initio configuration interaction by the single-substitutions approximation method. We consider Si8Hx clusters of chain, branch, ladder, and cubic types as model compounds, due to their variety of molecular structures. Calculated Stokes shifts and oscillator strengths successfully reproduce the experimental electronic spectrum. These phenomena are well explained by the detailed analysis of the orbital patterns and energy level changes related to the excitation. The optical properties of the cubic Si cluster are considerably different from those of the other Si8 clusters. It shows zero oscillator strength, i.e., "forbidden transition," from the first to 20th excited states because of its high symmetry.

AB - The electronic structures of small silicon clusters in the ground and excited states have been studied based on ab initio configuration interaction by the single-substitutions approximation method. We consider Si8Hx clusters of chain, branch, ladder, and cubic types as model compounds, due to their variety of molecular structures. Calculated Stokes shifts and oscillator strengths successfully reproduce the experimental electronic spectrum. These phenomena are well explained by the detailed analysis of the orbital patterns and energy level changes related to the excitation. The optical properties of the cubic Si cluster are considerably different from those of the other Si8 clusters. It shows zero oscillator strength, i.e., "forbidden transition," from the first to 20th excited states because of its high symmetry.

UR - http://www.scopus.com/inward/record.url?scp=0141731833&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0141731833&partnerID=8YFLogxK

U2 - 10.1063/1.1289048

DO - 10.1063/1.1289048

M3 - Article

AN - SCOPUS:0141731833

VL - 88

SP - 4340

EP - 4346

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 7

ER -