The strange behavior of interstitial H2 molecules Si and GaAs

S. K. Estreicher; J. L. McAfee; P. A. Fedders; J. M. Pruneda; P. Ordejón

doi:10.1016/S0921-4526(01)00721-9

The strange behavior of interstitial H₂ molecules Si and GaAs

S. K. Estreicher, J. L. McAfee, P. A. Fedders, J. M. Pruneda, P. Ordejón

Physics

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

9 Scopus citations

Abstract

Interstitial H₂ molecules have been observed in GaAs and in Si and behave very differently in the two hosts. In GaAs, H₂ has rotational symmetry, a stretch frequency close to the free-molecule value, and the Raman spectrum exhibits the expected ortho/para splitting. In Si, the symmetry is C₁, the stretch frequency is about 550cm^-1 lower than that of free H₂, and no ortho/para splitting is seen. In this paper, we use ab-initio molecular-dynamics simulations (SIESTA) to calculate the vibrational frequencies of H₂ using linear response theory as well as the velocity-velocity autocorrelation function. We also study the interactions between H₂ and O_i as well as paramagnetic H in Si. Based on these calculations and arguments about the formation process of H₂, we argue that rapid H₂⇌H_T⁰ interactions are a possible candidate to explain the absence of ortho-H₂ in Si.

Original language	English
Pages (from-to)	202-205
Number of pages	4
Journal	Physica B: Condensed Matter
Volume	308-310
DOIs	https://doi.org/10.1016/S0921-4526(01)00721-9
State	Published - Dec 2001

Keywords

Gallium arsenide
Hydrogen
Molecular dynamics
Silicon

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10.1016/S0921-4526(01)00721-9

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title = "The strange behavior of interstitial H2 molecules Si and GaAs",

abstract = "Interstitial H2 molecules have been observed in GaAs and in Si and behave very differently in the two hosts. In GaAs, H2 has rotational symmetry, a stretch frequency close to the free-molecule value, and the Raman spectrum exhibits the expected ortho/para splitting. In Si, the symmetry is C1, the stretch frequency is about 550cm-1 lower than that of free H2, and no ortho/para splitting is seen. In this paper, we use ab-initio molecular-dynamics simulations (SIESTA) to calculate the vibrational frequencies of H2 using linear response theory as well as the velocity-velocity autocorrelation function. We also study the interactions between H2 and Oi as well as paramagnetic H in Si. Based on these calculations and arguments about the formation process of H2, we argue that rapid H2⇌HT0 interactions are a possible candidate to explain the absence of ortho-H2 in Si.",

keywords = "Gallium arsenide, Hydrogen, Molecular dynamics, Silicon",

author = "Estreicher, {S. K.} and McAfee, {J. L.} and Fedders, {P. A.} and Pruneda, {J. M.} and P. Ordej{\'o}n",

note = "Funding Information: The work of SKE is supported in part by a grant from the R.A. Welch Foundation, a contract from the National Renewable Energy Laboratory, and a research award from the Humboldt Foundation. PO acknowledges the support of the Fundaci{\'o}n Ram{\'o}n Areces (Spain). Many thanks to the High Performance Computing Center at Texas Tech's Institute for Environmental and Human Health for generous amounts of computer time.",

year = "2001",

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doi = "10.1016/S0921-4526(01)00721-9",

language = "English",

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T1 - The strange behavior of interstitial H2 molecules Si and GaAs

AU - Estreicher, S. K.

AU - McAfee, J. L.

AU - Fedders, P. A.

AU - Pruneda, J. M.

AU - Ordejón, P.

N1 - Funding Information: The work of SKE is supported in part by a grant from the R.A. Welch Foundation, a contract from the National Renewable Energy Laboratory, and a research award from the Humboldt Foundation. PO acknowledges the support of the Fundación Ramón Areces (Spain). Many thanks to the High Performance Computing Center at Texas Tech's Institute for Environmental and Human Health for generous amounts of computer time.

PY - 2001/12

Y1 - 2001/12

N2 - Interstitial H2 molecules have been observed in GaAs and in Si and behave very differently in the two hosts. In GaAs, H2 has rotational symmetry, a stretch frequency close to the free-molecule value, and the Raman spectrum exhibits the expected ortho/para splitting. In Si, the symmetry is C1, the stretch frequency is about 550cm-1 lower than that of free H2, and no ortho/para splitting is seen. In this paper, we use ab-initio molecular-dynamics simulations (SIESTA) to calculate the vibrational frequencies of H2 using linear response theory as well as the velocity-velocity autocorrelation function. We also study the interactions between H2 and Oi as well as paramagnetic H in Si. Based on these calculations and arguments about the formation process of H2, we argue that rapid H2⇌HT0 interactions are a possible candidate to explain the absence of ortho-H2 in Si.

AB - Interstitial H2 molecules have been observed in GaAs and in Si and behave very differently in the two hosts. In GaAs, H2 has rotational symmetry, a stretch frequency close to the free-molecule value, and the Raman spectrum exhibits the expected ortho/para splitting. In Si, the symmetry is C1, the stretch frequency is about 550cm-1 lower than that of free H2, and no ortho/para splitting is seen. In this paper, we use ab-initio molecular-dynamics simulations (SIESTA) to calculate the vibrational frequencies of H2 using linear response theory as well as the velocity-velocity autocorrelation function. We also study the interactions between H2 and Oi as well as paramagnetic H in Si. Based on these calculations and arguments about the formation process of H2, we argue that rapid H2⇌HT0 interactions are a possible candidate to explain the absence of ortho-H2 in Si.

KW - Gallium arsenide

KW - Hydrogen

KW - Molecular dynamics

KW - Silicon

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EP - 205

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

ER -

The strange behavior of interstitial H₂ molecules Si and GaAs

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Keywords

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