Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Electronic Structure of the Low-Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2
Δημιουργός/Συγγραφέας:	Mermigki, Markella Aliki Karapetsas, Ioannis [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2023-11-02
Γλώσσα:	Αγγλικά
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.202300365
Άλλο:	37527186
Περίληψη:	Molybdenum disulfide (MoS2 ) is the building component of 1D-monolayer, 2D-layered nanosheets and nanotubes having many applications in industry, and it is detected in various molecular systems observed in nature. Here, the electronic structure and the chemical bonding of sixteen low-lying states of the triatomic MoS2 molecule are investigated, while the connection of the chemical bonding of the isolated MoS2 molecule to the relevant 2D-MoS2 , is emphasized. The MoS2 molecule is studied via DFT and multireference methodologies, i. e., MRCISD(+Q)/aug-cc-pVQZ(-PP)Mo . The ground state, X˜${\tilde{X}}$ 3 B1 , is bent (Mo-S=2.133 Å and ϕ(SMoS)=115.9°) with a dissociation energy to atomic products of 194.7 kcal/mol at MRCISD+Q. In the ground and in the first excited state a double bond is formed between Mo and each S atom, i. e., a12a12b22a22${{{\rm a}}_{1}^{2}{{\rm a}}_{1}^{2}{{\rm b}}_{2}^{2}{{\rm a}}_{2}^{2}}$ . These two states differ in which d electrons of Mo are unpaired. The Mo-S bond distances of the calculated states range from 2.108 to 2.505 Å, the SMoS angles range from 104.1 to 180.0°, and the Mo-S bonds are single or double. Potential energy curves and surfaces have been plotted for the X˜${\tilde{X}}$ 3 B1 , 5 A1 and 5 B1 states. Finally, the low-lying septet states of the triatomic molecule are involved in the material as a building block, explaining the variety of its morphologies.
Τίτλος πηγής δημοσίευσης:	Chemphyschem : a European journal of chemical physics and physical chemistry
Τόμος/Κεφάλαιο:	24
Τεύχος:	21
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	MoS2 Ab initio calculations Bonding Excited states Density functional theory
EU Grant identifier:	MSc scholarship 2022‐2023 pr013035‐ETMC
Κάτοχος πνευματικών δικαιωμάτων:	© 2023 The Authors.ChemPhysChempublishedby Wiley-VCHGmbH.
Όροι και προϋποθέσεις δικαιωμάτων:	This is an open access article under the terms of the Creative Commons Attribution Non-Commercial NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1002/cphc.202300365
Σημειώσεις:	M.A.M. acknowledges Bodossaki Institution for financial support, (MSc scholarship 2022‐2023). D.T. acknowledge computational time granted from the Greek Research & Technology Network (GRNET) in the National HPC facility ARIS under project ID pr013035‐ETMC. The publication of the article in OA mode was financially supported by HEAL‐Link. We acknowledge the referees for useful comments on population analysis and dipole moments
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο