Εξειδίκευση τύπου :	Ανακοίνωση σε συνέδριο
Τίτλος:	Experimental and theoretical spectroscopic studies of branchlet-like SrCO3 superarchitecture
Δημιουργός/Συγγραφέας:	Divya A. Mathavan T. Arunarajeswari P. Archana J. Hayakawa Y. [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Benial A.M.F.
Επιμελητής έκδοσης:	Chitra R. Bhattacharya S. Sahoo N.K.
Χορηγός :	Department of Atomic Energy (DAE), Board of Research in Nuclear Sciences (BRNS)
Εκδότης:	American Institute of Physics Inc.
Ημερομηνία:	2016
Γλώσσα:	Αγγλικά
ISBN:	9780735413788
ISSN:	0094-243X
DOI:	10.1063/1.4947799
Περίληψη:	Novel SrCO3 superarchitecture was prepared by a simple and inexpensive wet chemical method at room temperature has been investigated. The SrCO3 super architecture is in branchlet-like morphology with diameter of 1 μm and composed of numerous well-aligned nanorods of 52 nm in diameter. It was found that the morphology of the product strongly dependent on the experimental parameters, such as the concentration of aqueous NaOH solution and the reaction temperature. The synthesized nanostructure has been characterized by Field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), FT-IR and Raman spectroscopies. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned and theoretical results were compared with the experimental vibrations. Theoretical information of the vibrational frequencies (FT-IR and Raman) was obtained by means of Density functional theory (DFT) calculations using DGDZVP basis set. HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.
Όνομα εκδήλωσης:	60th DAE Solid State Physics Symposium 2015
Ημ/νία έναρξης εκδήλωσης :	2015-12-21
Ημ/νία λήξης εκδήλωσης :	2015-12-25
Τίτλος πηγής δημοσίευσης:	AIP Conference Proceedings
Τόμος/Κεφάλαιο:	1731
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φασματοσκοπία[EN] Spectroscopy
Λέξεις-Κλειδιά:	DFT FMOs MEP Morphology Vibrational analysis XRD
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2016 Author(s).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο