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Article Physical Chemistry Chemical Physics ; Volume 23, Issue 10 , 2021 , Pages 5999-6008 ; 14639076 (ISSN) ; Zakertabrizi, M ; Habibnejad Korayem, A ; Carbone, P ; Esfandiar, A ; Shahsavari, R ; Sharif University of Technology
Royal Society of Chemistry 2021
Decoding behavioral aspects associated with the water molecules in confined spaces such as an interlayer space of two-dimensional nanosheets is key for the fundamental understanding of water-matter interactions and identifying unexpected phenomena of water molecules in chemistry and physics. Although numerous studies have been conducted on the behavior of water molecules in confined spaces, their reach stops at the properties of the planar ice-like formation, where van der Waals interactions are the predominant interactions and many questions on the confined space such as the possibility of electron exchange and excitation state remain unsettled. We used density functional theory and...