Reaction sites of CO on size-selected silicon oxide cluster anions

A model study of chemistry in the interstellar environment

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4 Citations (Scopus)

Abstract

We present reactions of size-selected free silicon oxide cluster anions, SinOm - (n = 3-7, 2n - 1 ≤ m ≤ 2n + 2), with a CO gas. Adsorption of CO on SinOm - is observed as a major reaction channel. The rate constant of the adsorption reaction is high for the oxygenrich clusters with m ≥ 2n + 1, whereas almost no reaction product is observed for m ≤ 2n. DFT calculations revealed that a pair of dangling O atoms on 4-fold-coordinated Si atoms plays a key role, which is the adsorption site of CO on SinOm -. Bond formation between CO and one of the dangling O atoms is associated with electron transfer from the CO molecule to the other dangling O atom. The present findings give molecular-level insights into adsorption of CO molecules on silicates in the interstellar environment.

Original languageEnglish
Pages (from-to)139-144
Number of pages6
JournalJournal of Physical Chemistry A
Volume120
Issue number1
DOIs
Publication statusPublished - Jan 14 2016

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Silicon oxides
Carbon Monoxide
silicon oxides
Anions
chemistry
anions
adsorption
atoms
Adsorption
Atoms
reaction products
molecules
Silicates
silicates
electron transfer
Molecules
Reaction products
Discrete Fourier transforms
Rate constants
Gases

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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abstract = "We present reactions of size-selected free silicon oxide cluster anions, SinOm - (n = 3-7, 2n - 1 ≤ m ≤ 2n + 2), with a CO gas. Adsorption of CO on SinOm - is observed as a major reaction channel. The rate constant of the adsorption reaction is high for the oxygenrich clusters with m ≥ 2n + 1, whereas almost no reaction product is observed for m ≤ 2n. DFT calculations revealed that a pair of dangling O atoms on 4-fold-coordinated Si atoms plays a key role, which is the adsorption site of CO on SinOm -. Bond formation between CO and one of the dangling O atoms is associated with electron transfer from the CO molecule to the other dangling O atom. The present findings give molecular-level insights into adsorption of CO molecules on silicates in the interstellar environment.",
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T1 - Reaction sites of CO on size-selected silicon oxide cluster anions

T2 - A model study of chemistry in the interstellar environment

AU - Arakawa, Masashi

AU - Yamane, Ryo

AU - Terasaki, Akira

PY - 2016/1/14

Y1 - 2016/1/14

N2 - We present reactions of size-selected free silicon oxide cluster anions, SinOm - (n = 3-7, 2n - 1 ≤ m ≤ 2n + 2), with a CO gas. Adsorption of CO on SinOm - is observed as a major reaction channel. The rate constant of the adsorption reaction is high for the oxygenrich clusters with m ≥ 2n + 1, whereas almost no reaction product is observed for m ≤ 2n. DFT calculations revealed that a pair of dangling O atoms on 4-fold-coordinated Si atoms plays a key role, which is the adsorption site of CO on SinOm -. Bond formation between CO and one of the dangling O atoms is associated with electron transfer from the CO molecule to the other dangling O atom. The present findings give molecular-level insights into adsorption of CO molecules on silicates in the interstellar environment.

AB - We present reactions of size-selected free silicon oxide cluster anions, SinOm - (n = 3-7, 2n - 1 ≤ m ≤ 2n + 2), with a CO gas. Adsorption of CO on SinOm - is observed as a major reaction channel. The rate constant of the adsorption reaction is high for the oxygenrich clusters with m ≥ 2n + 1, whereas almost no reaction product is observed for m ≤ 2n. DFT calculations revealed that a pair of dangling O atoms on 4-fold-coordinated Si atoms plays a key role, which is the adsorption site of CO on SinOm -. Bond formation between CO and one of the dangling O atoms is associated with electron transfer from the CO molecule to the other dangling O atom. The present findings give molecular-level insights into adsorption of CO molecules on silicates in the interstellar environment.

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