{"title":"吸附在v3c2mxenes薄片上的氨分子间横向相互作用的DFT研究和统计物理","authors":"P. Stishenko, T. Kayumova","doi":"10.1063/1.5122041","DOIUrl":null,"url":null,"abstract":"In this paper, we investigated the lateral interactions of ammonia molecules on the V3C2 surface using the methods of the density functional theory. The calculations were carried out using non-local functionals. We investigated the properties of the adsorption layer MXenes V3C2 methods of statistical physics. The adsorption isotherms were constructed using the SuSMoST program code. They made recalculation of adsorption isotherms from chemical potential to pressure.","PeriodicalId":377067,"journal":{"name":"NANOSCIENCE AND NANOTECHNOLOGY: NANO-SciTech","volume":"7 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Investigate of lateral interactions between ammonia molecules adsorbed on a V3C2 MXenes sheet of DFT study and statistical physics\",\"authors\":\"P. Stishenko, T. Kayumova\",\"doi\":\"10.1063/1.5122041\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this paper, we investigated the lateral interactions of ammonia molecules on the V3C2 surface using the methods of the density functional theory. The calculations were carried out using non-local functionals. We investigated the properties of the adsorption layer MXenes V3C2 methods of statistical physics. The adsorption isotherms were constructed using the SuSMoST program code. They made recalculation of adsorption isotherms from chemical potential to pressure.\",\"PeriodicalId\":377067,\"journal\":{\"name\":\"NANOSCIENCE AND NANOTECHNOLOGY: NANO-SciTech\",\"volume\":\"7 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-08-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"NANOSCIENCE AND NANOTECHNOLOGY: NANO-SciTech\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/1.5122041\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"NANOSCIENCE AND NANOTECHNOLOGY: NANO-SciTech","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/1.5122041","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Investigate of lateral interactions between ammonia molecules adsorbed on a V3C2 MXenes sheet of DFT study and statistical physics
In this paper, we investigated the lateral interactions of ammonia molecules on the V3C2 surface using the methods of the density functional theory. The calculations were carried out using non-local functionals. We investigated the properties of the adsorption layer MXenes V3C2 methods of statistical physics. The adsorption isotherms were constructed using the SuSMoST program code. They made recalculation of adsorption isotherms from chemical potential to pressure.
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