title: Electrostatic Origin of Stabilization in MoS2-Organic Nanocrystals.
abstract: Negatively charged molybdenum disulfide layers form stable organic-inorganic layered nanocrystals when reacted with organic cations in solution. The reasons why this self-assembly process leads to a single-phase compound with a well-defined interlayer distance in given conditions are, however, poorly understood to date. Here, for the first time, we quantify the interactions determining the cation packing and stability of the MoS2-organic nanocrystals and find that the main contribution arises from Coulomb forces. The study was performed on the series of new layered compounds of MoS2with naphthalene derivatives, forming several distinct phases depending on reaction conditions. Starting with structural models derived from powder X-ray diffraction data and TEM, we evaluate their cohesion energy by modeling layer separation with periodic PW-DFT-D calculations. The results provide a reliable approach for estimation of the stability of MoS2-based heterolayered compounds.
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.
authors.forename: Ivan S
authors.identifier: http://orcid.org/0000-0002-6534-4133
authors.initials: IS
authors.lastname: Bushmarinov
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Goloveshkin
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.
authors.forename: Natalia D
authors.initials: ND
authors.lastname: Lenenko
authors.affiliation: Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences , Lavrentieva Avenue 5, 630090 Novosibirsk, Russia.|Novosibirsk State University , Pirogova Street 2, 630090 Novosibirsk, Russia.
authors.forename: Vladimir I
authors.initials: VI
authors.lastname: Zaikovskii
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Korlyukov
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.
authors.forename: Alexandre S
authors.initials: AS
authors.lastname: Golub
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.|N.S. Kurnakov Institute of General and Inorganic Chemistry , Leninskii Prospekt 31, 119991 Moscow, Russia.
authors.forename: Igor L
authors.initials: IL
authors.lastname: Eremenko