Tight-binding model for hydrogen-silicon interactions

B. J. Min; Y. H. Lee; C. Z. Wang; C. T. Chan; K. M. Ho

doi:10.1103/PhysRevB.45.6839

Tight-binding model for hydrogen-silicon interactions

B. J. Min, Y. H. Lee, C. Z. Wang, C. T. Chan, K. M. Ho

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Abstract

We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (SiH4). Further use of the model in the studies of disilane (Si2H6) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.

Original language	English
Pages (from-to)	6839-6843
Number of pages	5
Journal	Physical Review B
Volume	45
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevB.45.6839
State	Published - 1992
Externally published	Yes

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title = "Tight-binding model for hydrogen-silicon interactions",

abstract = "We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (SiH4). Further use of the model in the studies of disilane (Si2H6) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.",

author = "Min, \{B. J.\} and Lee, \{Y. H.\} and Wang, \{C. Z.\} and Chan, \{C. T.\} and Ho, \{K. M.\}",

year = "1992",

doi = "10.1103/PhysRevB.45.6839",

language = "English",

volume = "45",

pages = "6839--6843",

journal = "Physical Review B",

issn = "0163-1829",

publisher = "American Institute of Physics",

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AU - Min, B. J.

AU - Lee, Y. H.

AU - Wang, C. Z.

AU - Chan, C. T.

AU - Ho, K. M.

PY - 1992

Y1 - 1992

N2 - We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (SiH4). Further use of the model in the studies of disilane (Si2H6) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.

AB - We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (SiH4). Further use of the model in the studies of disilane (Si2H6) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.

UR - https://www.scopus.com/pages/publications/0000442626

U2 - 10.1103/PhysRevB.45.6839

DO - 10.1103/PhysRevB.45.6839

M3 - Article

AN - SCOPUS:0000442626

SN - 0163-1829

VL - 45

SP - 6839

EP - 6843

JO - Physical Review B

JF - Physical Review B

IS - 12

ER -

Tight-binding model for hydrogen-silicon interactions

Abstract

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