caa a22 4500 606182195 CHVBK 20210128100814.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-015-0854-1 doi (NATIONALLICENCE)springer-10.1007/s10876-015-0854-1 Water Clusters on Graphitic Carbon Surfaces [Elektronische Daten] [Wen-Jie Fan, Rui-Qin Zhang] In this review, we outline our computational efforts in understanding the interactions between water and various graphitic carbon surfaces based on quantum-mechanical level calculations. Among them, we have determined the geometry structures, electronic properties, and vibrational infrared and resonant Raman spectra of water clusters on graphene surface and single walled carbon nanotubes (SWCNTs). Specifically, we found that (1) the hexamer water cluster undergoes isomerization when interacting with a graphene surface, while the smaller water clusters maintain their cyclic or linear configurations, with little changes in their infrared peak positions and almost perfect graphene surfaces due to the physical adsorption of the water clusters; and (2) water molecules can form cylindrical crystalline structures, referred to as ice nanotubes, by hydrogen bonding under confinement within SWCNTs. Our computational results are expected to shed light on the graphene and SWCNTs studies and their applications in areas such as biology and materials science. Springer Science+Business Media New York, 2015 Water cluster nationallicence Graphitic surfaces nationallicence Quantum-mechanical calculations nationallicence Nanoconfinement nationallicence Vibrational infrared and resonant Raman spectra nationallicence Fan Wen-Jie School of Chemical and Environmental Engineering, Liaoning University of Technology, 121001, Jinzhou, China aut Zhang Rui-Qin Department of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong, Hong Kong SAR, China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 361-373 1040-7278 26:2<361 2015 26 10876 https://doi.org/10.1007/s10876-015-0854-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 review-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-015-0854-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fan Wen-Jie School of Chemical and Environmental Engineering, Liaoning University of Technology, 121001, Jinzhou, China aut NATIONALLICENCE 700 1- Zhang Rui-Qin Department of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong, Hong Kong SAR, China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 361-373 1040-7278 26:2<361 2015 26 10876