{"title":"II-VI半导体纳米颗粒表面结合的理论研究","authors":"YongBing Gu , Kai Tan , MengHai Lin","doi":"10.1016/j.theochem.2010.08.038","DOIUrl":null,"url":null,"abstract":"<div><p>A density functional theory (DFT) study concerning the atomistic detail of the interaction between surfactant molecules and II–IV semiconductor nanoparticles is presented. As a corollary effort, we investigated the adsorption of H<sub>2</sub>O, NaOH and KOH on the (II–IV)<em><sub>n</sub></em> nanostructure with <em>n</em> <!-->=<!--> <!-->12, 48, 60 under the vacuum and solvent conditions. Different solvent environments like water, methanol and ethanol were considered using a conductor-like screening model (COSMO) method. Results showed that the adsorption reaches a fairly strong due to electrostatic interactions. The strength of interaction is increased in the order of anionic molecule (strong base)<!--> <!-->><!--> <!-->anionic molecule (weak base)<!--> <!-->><!--> <!-->non-ionic molecule, which explains the experimental results clearly. Moreover, the system was found to be more stable under solvent than vacuum environments.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"961 1","pages":"Pages 62-65"},"PeriodicalIF":0.0000,"publicationDate":"2010-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.038","citationCount":"5","resultStr":"{\"title\":\"Surface binding on II–VI semiconductor nanoparticles: A theoretical study\",\"authors\":\"YongBing Gu , Kai Tan , MengHai Lin\",\"doi\":\"10.1016/j.theochem.2010.08.038\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A density functional theory (DFT) study concerning the atomistic detail of the interaction between surfactant molecules and II–IV semiconductor nanoparticles is presented. As a corollary effort, we investigated the adsorption of H<sub>2</sub>O, NaOH and KOH on the (II–IV)<em><sub>n</sub></em> nanostructure with <em>n</em> <!-->=<!--> <!-->12, 48, 60 under the vacuum and solvent conditions. Different solvent environments like water, methanol and ethanol were considered using a conductor-like screening model (COSMO) method. Results showed that the adsorption reaches a fairly strong due to electrostatic interactions. The strength of interaction is increased in the order of anionic molecule (strong base)<!--> <!-->><!--> <!-->anionic molecule (weak base)<!--> <!-->><!--> <!-->non-ionic molecule, which explains the experimental results clearly. Moreover, the system was found to be more stable under solvent than vacuum environments.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"961 1\",\"pages\":\"Pages 62-65\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-12-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.038\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005725\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005725","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Surface binding on II–VI semiconductor nanoparticles: A theoretical study
A density functional theory (DFT) study concerning the atomistic detail of the interaction between surfactant molecules and II–IV semiconductor nanoparticles is presented. As a corollary effort, we investigated the adsorption of H2O, NaOH and KOH on the (II–IV)n nanostructure with n = 12, 48, 60 under the vacuum and solvent conditions. Different solvent environments like water, methanol and ethanol were considered using a conductor-like screening model (COSMO) method. Results showed that the adsorption reaches a fairly strong due to electrostatic interactions. The strength of interaction is increased in the order of anionic molecule (strong base) > anionic molecule (weak base) > non-ionic molecule, which explains the experimental results clearly. Moreover, the system was found to be more stable under solvent than vacuum environments.
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