TY - JOUR
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
N1 - Funding Information:
The authors are grateful to Professor Haruyuki Nakano for valuable advice on identifying SOMO of the cluster anions. The present study was supported by Grant-in-Aid for Scientific Research on Innovative Areas (26108510) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Grants-in-Aid for Scientific Research (A) (23245006) and for Young Scientists (B) (26870431) from the Japan Society for Promotion of Science (JSPS), and Kurita Water and Environment Foundation (14D047).
Publisher Copyright:
© 2015 American Chemical Society.
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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U2 - 10.1021/acs.jpca.5b08900
DO - 10.1021/acs.jpca.5b08900
M3 - Article
AN - SCOPUS:84955267467
SN - 1089-5639
VL - 120
SP - 139
EP - 144
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 1
ER -