Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study
نویسندگان
چکیده
منابع مشابه
Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study.
We present a periodic density-functional investigation of the adsorption and the vibrational spectroscopy of CO in mordenite. Our results highlight a pronounced sensitivity of the strength of the hydrogen bond between the acidic hydroxyl groups and the adsorbed molecule, and hence of the induced red shift of the OH, and the blue shift of the CO stretching mode on the choice of the exchange-corr...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2007
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2741540