Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–H O –Ti Bond

Palfey, William R.; Rossman, George R.; Goddard, William A.

doi:10.1021/acs.jpclett.1c02850

Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–H _O –Ti Bond

Journal Article · 13 October 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c02850· OSTI ID:1978085

^[1]; Rossman, George R. ^[1]; Goddard, William A. ^[2]

Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, California 91125, United States
Materials and Process Simulation Center (MSC), MC 139-74, California Institute of Technology, Pasadena, California 91125, United States

Not provided.

Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0021266

OSTI ID:: 1978085

Journal Information:: Journal of Physical Chemistry Letters, Vol. 12, Issue 41; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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