Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000202972> ?p ?o ?g. }
- W2000202972 endingPage "133" @default.
- W2000202972 startingPage "127" @default.
- W2000202972 abstract "Abstract The properties of protonated water systems in nano-confinement differ significantly from its bulk counterparts mainly due to the geometric constraint and nature of water–medium interactions. Herein, we have investigated the structure, vibrational spectra and proton transfer energetics of Zundel cation (ZC) under the confinement of boron–nitride nanotubes (BNNTs) by varying the degree of confinement in a systematic manner. Our results based on dispersion-corrected density functional theory (DFT) based methods reveal that the structure of ZC is significantly modified under the confinement and the nature of interaction largely depends on the diameter of BNNT. The ZC effectively forms hydrogen bonds through Hwater⋯NBNNT with BNNT. Among the BNNTs considered in the present study, the maximum interaction energy of ZC and minimum energy barrier for proton transfer are observed for the case of BNNT(5,5). This implies that this particular nanotube can facilitate the proton to easily hop between water molecules of a confined protonated water system." @default.
- W2000202972 created "2016-06-24" @default.
- W2000202972 creator A5043486747 @default.
- W2000202972 creator A5049423759 @default.
- W2000202972 creator A5061861462 @default.
- W2000202972 creator A5091148162 @default.
- W2000202972 creator A5091301398 @default.
- W2000202972 date "2015-01-01" @default.
- W2000202972 modified "2023-09-23" @default.
- W2000202972 title "Theoretical investigations on Zundel cation present inside boron-nitride nanotubes: Effect of confinement and hydrogen bonding" @default.
- W2000202972 cites W1969375541 @default.
- W2000202972 cites W1970829829 @default.
- W2000202972 cites W1972295548 @default.
- W2000202972 cites W1976396403 @default.
- W2000202972 cites W1976679074 @default.
- W2000202972 cites W1982562310 @default.
- W2000202972 cites W1994338206 @default.
- W2000202972 cites W1994715855 @default.
- W2000202972 cites W1994833507 @default.
- W2000202972 cites W1995099821 @default.
- W2000202972 cites W1996397229 @default.
- W2000202972 cites W2000780333 @default.
- W2000202972 cites W2003651147 @default.
- W2000202972 cites W2005096528 @default.
- W2000202972 cites W2011612294 @default.
- W2000202972 cites W2011745346 @default.
- W2000202972 cites W2013416944 @default.
- W2000202972 cites W2017592946 @default.
- W2000202972 cites W2017666860 @default.
- W2000202972 cites W2019398323 @default.
- W2000202972 cites W2028022118 @default.
- W2000202972 cites W2031272029 @default.
- W2000202972 cites W2039263184 @default.
- W2000202972 cites W2039762309 @default.
- W2000202972 cites W2044183106 @default.
- W2000202972 cites W2044591029 @default.
- W2000202972 cites W2046759295 @default.
- W2000202972 cites W2050159228 @default.
- W2000202972 cites W2052820598 @default.
- W2000202972 cites W2063507095 @default.
- W2000202972 cites W2078184681 @default.
- W2000202972 cites W2080030733 @default.
- W2000202972 cites W2081989905 @default.
- W2000202972 cites W2082794278 @default.
- W2000202972 cites W2084362915 @default.
- W2000202972 cites W2091253420 @default.
- W2000202972 cites W2094963548 @default.
- W2000202972 cites W2095566877 @default.
- W2000202972 cites W2097101537 @default.
- W2000202972 cites W2121883923 @default.
- W2000202972 cites W2130850005 @default.
- W2000202972 cites W2158393027 @default.
- W2000202972 cites W2158747498 @default.
- W2000202972 cites W2167061414 @default.
- W2000202972 cites W2326203751 @default.
- W2000202972 cites W2326784587 @default.
- W2000202972 cites W2334986545 @default.
- W2000202972 cites W3023377422 @default.
- W2000202972 doi "https://doi.org/10.1016/j.chemphys.2014.11.010" @default.
- W2000202972 hasPublicationYear "2015" @default.
- W2000202972 type Work @default.
- W2000202972 sameAs 2000202972 @default.
- W2000202972 citedByCount "7" @default.
- W2000202972 countsByYear W20002029722016 @default.
- W2000202972 countsByYear W20002029722017 @default.
- W2000202972 countsByYear W20002029722019 @default.
- W2000202972 countsByYear W20002029722021 @default.
- W2000202972 countsByYear W20002029722022 @default.
- W2000202972 crossrefType "journal-article" @default.
- W2000202972 hasAuthorship W2000202972A5043486747 @default.
- W2000202972 hasAuthorship W2000202972A5049423759 @default.
- W2000202972 hasAuthorship W2000202972A5061861462 @default.
- W2000202972 hasAuthorship W2000202972A5091148162 @default.
- W2000202972 hasAuthorship W2000202972A5091301398 @default.
- W2000202972 hasConcept C112887158 @default.
- W2000202972 hasConcept C147597530 @default.
- W2000202972 hasConcept C159467904 @default.
- W2000202972 hasConcept C171250308 @default.
- W2000202972 hasConcept C178790620 @default.
- W2000202972 hasConcept C185592680 @default.
- W2000202972 hasConcept C192562407 @default.
- W2000202972 hasConcept C194760766 @default.
- W2000202972 hasConcept C2779227376 @default.
- W2000202972 hasConcept C2780243435 @default.
- W2000202972 hasConcept C32909587 @default.
- W2000202972 hasConcept C501308230 @default.
- W2000202972 hasConcept C512968161 @default.
- W2000202972 hasConceptScore W2000202972C112887158 @default.
- W2000202972 hasConceptScore W2000202972C147597530 @default.
- W2000202972 hasConceptScore W2000202972C159467904 @default.
- W2000202972 hasConceptScore W2000202972C171250308 @default.
- W2000202972 hasConceptScore W2000202972C178790620 @default.
- W2000202972 hasConceptScore W2000202972C185592680 @default.
- W2000202972 hasConceptScore W2000202972C192562407 @default.
- W2000202972 hasConceptScore W2000202972C194760766 @default.
- W2000202972 hasConceptScore W2000202972C2779227376 @default.
- W2000202972 hasConceptScore W2000202972C2780243435 @default.
- W2000202972 hasConceptScore W2000202972C32909587 @default.