Electronic structure of polysilane oligomers

R. Crespo; M. C. Piqueras; E. Orti; J. L. Bredas

doi:10.1016/0379-6779(91)91326-6

Electronic structure of polysilane oligomers

R. Crespo^*, M. C. Piqueras, E. Orti, J. L. Bredas

^*Corresponding author for this work

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

19 Scopus citations

Abstract

We present the results of valence effective Hamiltonian (VEH) nonempiricalcalculations on the ele electronic structure of linear oligosilanes, H(SiH₂)_nH containing up to 8 silicon atoms. The one-electron energy level distributions calculated for these systems are discussed in terms of their bonding nature and indicate that the HOMO and LUMO levels correspond to Si Si θ bonding and antibonding molecular orbitals, respectively. The VEH results are found to be in excellent agreement with photoemission and UV absorption experimental data and illustrate the importance of backbone conformation. These studies show the reliability of the VEH method to deal with organopolysilanes.

Original language	English (US)
Pages (from-to)	3457-3462
Number of pages	6
Journal	Synthetic Metals
Volume	43
Issue number	1-2
DOIs	https://doi.org/10.1016/0379-6779(91)91326-6
State	Published - Jun 7 1991
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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title = "Electronic structure of polysilane oligomers",

abstract = "We present the results of valence effective Hamiltonian (VEH) nonempiricalcalculations on the ele electronic structure of linear oligosilanes, H(SiH2)nH containing up to 8 silicon atoms. The one-electron energy level distributions calculated for these systems are discussed in terms of their bonding nature and indicate that the HOMO and LUMO levels correspond to Si Si θ bonding and antibonding molecular orbitals, respectively. The VEH results are found to be in excellent agreement with photoemission and UV absorption experimental data and illustrate the importance of backbone conformation. These studies show the reliability of the VEH method to deal with organopolysilanes.",

author = "R. Crespo and Piqueras, {M. C.} and E. Orti and Bredas, {J. L.}",

year = "1991",

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TY - JOUR

T1 - Electronic structure of polysilane oligomers

AU - Crespo, R.

AU - Piqueras, M. C.

AU - Orti, E.

AU - Bredas, J. L.

PY - 1991/6/7

Y1 - 1991/6/7

N2 - We present the results of valence effective Hamiltonian (VEH) nonempiricalcalculations on the ele electronic structure of linear oligosilanes, H(SiH2)nH containing up to 8 silicon atoms. The one-electron energy level distributions calculated for these systems are discussed in terms of their bonding nature and indicate that the HOMO and LUMO levels correspond to Si Si θ bonding and antibonding molecular orbitals, respectively. The VEH results are found to be in excellent agreement with photoemission and UV absorption experimental data and illustrate the importance of backbone conformation. These studies show the reliability of the VEH method to deal with organopolysilanes.

AB - We present the results of valence effective Hamiltonian (VEH) nonempiricalcalculations on the ele electronic structure of linear oligosilanes, H(SiH2)nH containing up to 8 silicon atoms. The one-electron energy level distributions calculated for these systems are discussed in terms of their bonding nature and indicate that the HOMO and LUMO levels correspond to Si Si θ bonding and antibonding molecular orbitals, respectively. The VEH results are found to be in excellent agreement with photoemission and UV absorption experimental data and illustrate the importance of backbone conformation. These studies show the reliability of the VEH method to deal with organopolysilanes.

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U2 - 10.1016/0379-6779(91)91326-6

DO - 10.1016/0379-6779(91)91326-6

M3 - Article

AN - SCOPUS:0026418861

SN - 0379-6779

VL - 43

SP - 3457

EP - 3462

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-2

ER -

Electronic structure of polysilane oligomers

Abstract

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