A density functional theory study on the electronic and adsorption characteristics of cyclo M 9 N 9 (M = B and Al)
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ORIGINAL PAPER
A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al) Xiufang Hou 1 & Yuxin Ren 1 & Feng Fu 1 Received: 13 May 2020 / Accepted: 26 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract On the basis of experimental and theoretical calculations conducted for cyclo C18, we predicted two novel inorganic cyclo M9N9 (M = B and Al) molecules. Because of the significant difference in electronegativity between M and N atoms, M–N bonds were ionic. Furthermore, the interaction of cyclo M9N9 with cyclopropylpiperazine (CPPP) was investigated. In cyclo M9N9, each M atom could adsorb one CPPP molecule. The CPPP molecules exhibited a preference to remain outside cyclo M9N9 molecules. Depending on the structural characteristics of CPPP molecules, the exciting part is that up to four CPPP molecules could be adsorbed on the exterior surface of cyclo M9N9. We calculated adsorption energies and analyzed the main structural parameters in the process. The research results indicated that adsorption on cyclo Al9N9 was energetically more favorable than that on cyclo B9N9. The cyclo M9N9 have considerable potential in the future. Keywords Cyclo Al9N9 . Cyclo B9N9 . Cyclopropylpiperazine . Density functional theory
Introduction Since the discovery of buckminsterfullerene C60 clusters in 1985 [1], fullerenes and other carbon materials such as nanotubes, nanocapsules, nanosheets, and nanoclusters have attracted considerable attention because of their various promising potential applications. Until 2019, cyclo [2] carbon, an sp-hybridized molecular carbon allotrope, was produced through atom manipulation under scanning tunneling microscopy and atomic force microscopy techniques because of its high reactivity [3]. B and Al in main group III have one less valence electron than C does, and N in group V has one more valence electron than carbon does. Because boron nitride (BN) is isoelectronic with C2 unit, BN and C clusters exhibit similar structures and properties [4]. However, because of the difference in the polarities of B and N atoms, BN Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04520-3) contains supplementary material, which is available to authorized users. * Xiufang Hou [email protected] 1
Laboratory of Analytical Technology and Detection, Shaanxi Key Laboratory of Chemical Reaction Engineering, College of Chemistry and Chemical Engineering, Yan’an University, Yan’an, Shaanxi, China
nanomaterials exhibit some unique properties compared with their C counterparts [5, 6]. Fullerene-like adsorbents such as B12N12, B12P12, Al12N12, and Al12P12 [7, 8] have been used for CO, NO [9], NO 2 [10], H [11], phenol [12], and halomethane [13] adsorption. Cyclopropylpiperazine (CPPP) has been widely applied in the drug industry [14, 15]. In 2018, Bilge reported a density functional theory study on the interaction of B- and Al-doped C60 fullerenes with CPPP [16, 17]. In this study, we inves
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