Matches in SemOpenAlex for { <https://semopenalex.org/work/W3213437997> ?p ?o ?g. }
- W3213437997 endingPage "113507" @default.
- W3213437997 startingPage "113507" @default.
- W3213437997 abstract "We performed density functional theory calculations to investigate the adsorption of cathinone (CA) drug on a pristine magnesium oxide (MgO) nanocage to find a proper sensor. All of the calculations were performed at M06-2X level of theory. The CA drug adsorbs on the MgO nanocage via a strong donor-acceptor interaction, releasing an energy of about −36.21 kcal·mol−1. By the CA adsorption, the HOMO-LUMO energy gap of MgO nanocage significantly decreases which increases the electrical conductivity. The change of electrical conductivity of MgO can be converted to an electrical signal which helps to detect the drug presence. Also, in the presence of a CA molecule, the work function of MgO nanocage decreases significantly. We conclude that the MgO nanocage is both a work function type and an electronic sensor for CA drug detection. We found that the recovery time of CA desorption from the MgO surface is short (∼29.63 ms). Our results pay the way for application of MgO nanostructures in drug recognition." @default.
- W3213437997 created "2021-11-22" @default.
- W3213437997 creator A5006180593 @default.
- W3213437997 creator A5008173303 @default.
- W3213437997 creator A5023436046 @default.
- W3213437997 creator A5028845763 @default.
- W3213437997 creator A5073770686 @default.
- W3213437997 date "2022-01-01" @default.
- W3213437997 modified "2023-10-18" @default.
- W3213437997 title "Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study" @default.
- W3213437997 cites W1967630729 @default.
- W3213437997 cites W1975925266 @default.
- W3213437997 cites W1983590641 @default.
- W3213437997 cites W1990580064 @default.
- W3213437997 cites W1999522702 @default.
- W3213437997 cites W2001014236 @default.
- W3213437997 cites W2019818132 @default.
- W3213437997 cites W2029557130 @default.
- W3213437997 cites W2038767330 @default.
- W3213437997 cites W2053232900 @default.
- W3213437997 cites W2053391984 @default.
- W3213437997 cites W2053634883 @default.
- W3213437997 cites W2064420863 @default.
- W3213437997 cites W2066472144 @default.
- W3213437997 cites W2077115577 @default.
- W3213437997 cites W2077903286 @default.
- W3213437997 cites W2080524265 @default.
- W3213437997 cites W2083610349 @default.
- W3213437997 cites W2086859384 @default.
- W3213437997 cites W2109089858 @default.
- W3213437997 cites W2166214802 @default.
- W3213437997 cites W2285611062 @default.
- W3213437997 cites W2292615329 @default.
- W3213437997 cites W2385484682 @default.
- W3213437997 cites W2495882192 @default.
- W3213437997 cites W2508775406 @default.
- W3213437997 cites W2558054977 @default.
- W3213437997 cites W2788877707 @default.
- W3213437997 cites W2791305158 @default.
- W3213437997 cites W2793235034 @default.
- W3213437997 cites W2805362136 @default.
- W3213437997 cites W2889495205 @default.
- W3213437997 cites W2952162954 @default.
- W3213437997 cites W2954123905 @default.
- W3213437997 cites W2996006601 @default.
- W3213437997 cites W2996386417 @default.
- W3213437997 cites W3002755944 @default.
- W3213437997 cites W3022342547 @default.
- W3213437997 cites W3034518116 @default.
- W3213437997 cites W3049439427 @default.
- W3213437997 cites W3084129393 @default.
- W3213437997 cites W3087462960 @default.
- W3213437997 cites W3092031355 @default.
- W3213437997 cites W3092684579 @default.
- W3213437997 cites W3128842938 @default.
- W3213437997 cites W3169841655 @default.
- W3213437997 cites W3171019390 @default.
- W3213437997 cites W3183580596 @default.
- W3213437997 cites W4248509894 @default.
- W3213437997 doi "https://doi.org/10.1016/j.comptc.2021.113507" @default.
- W3213437997 hasPublicationYear "2022" @default.
- W3213437997 type Work @default.
- W3213437997 sameAs 3213437997 @default.
- W3213437997 citedByCount "6" @default.
- W3213437997 countsByYear W32134379972022 @default.
- W3213437997 countsByYear W32134379972023 @default.
- W3213437997 crossrefType "journal-article" @default.
- W3213437997 hasAuthorship W3213437997A5006180593 @default.
- W3213437997 hasAuthorship W3213437997A5008173303 @default.
- W3213437997 hasAuthorship W3213437997A5023436046 @default.
- W3213437997 hasAuthorship W3213437997A5028845763 @default.
- W3213437997 hasAuthorship W3213437997A5073770686 @default.
- W3213437997 hasConcept C115235246 @default.
- W3213437997 hasConcept C121332964 @default.
- W3213437997 hasConcept C128355301 @default.
- W3213437997 hasConcept C131540310 @default.
- W3213437997 hasConcept C14158195 @default.
- W3213437997 hasConcept C147597530 @default.
- W3213437997 hasConcept C147789679 @default.
- W3213437997 hasConcept C150394285 @default.
- W3213437997 hasConcept C152365726 @default.
- W3213437997 hasConcept C161790260 @default.
- W3213437997 hasConcept C162711632 @default.
- W3213437997 hasConcept C171250308 @default.
- W3213437997 hasConcept C17525397 @default.
- W3213437997 hasConcept C178790620 @default.
- W3213437997 hasConcept C179104552 @default.
- W3213437997 hasConcept C185592680 @default.
- W3213437997 hasConcept C186187911 @default.
- W3213437997 hasConcept C192562407 @default.
- W3213437997 hasConcept C26873012 @default.
- W3213437997 hasConcept C2779851234 @default.
- W3213437997 hasConcept C2779892579 @default.
- W3213437997 hasConcept C32909587 @default.
- W3213437997 hasConcept C543218039 @default.
- W3213437997 hasConceptScore W3213437997C115235246 @default.
- W3213437997 hasConceptScore W3213437997C121332964 @default.
- W3213437997 hasConceptScore W3213437997C128355301 @default.