FREE-STANDING FLAT SILICENE NANOCRYSTALS STABILIZED WITH PERFLUOROPHENYL LIGANDS: EXPERIMENT AND AB INITIO RESEARCH

Aslanov, L.A.; Kudryavtsev, I.K.; Zakharov, V.N.; Kulatov, E.T.; Uspenskii, Y.A.

Авторы: Aslanov L.A., Kudryavtsev I.K., Zakharov V.N., Kulatov E.T., Uspenskii Yu A.
Сборник: Moscow International Symposium on Magnetism (MISM), 29 June – 3 July 2014, Moscow, Book of Abstracts
Тезисы
Год издания: 2014
Место издания: PrintLETO.ru Moscow
Первая страница: 621
Последняя страница: 621
Аннотация: 2OR-A-12 FREE-STANDING FLAT SILICENE NANOCRYSTALS STABILIZED WITH PERFLUOROPHENYL LIGANDS: EXPERIMENT AND AB INITIO RESEARCH Aslanov L.A.1, Kudryavtsev I.K.1, Zakharov V.N.1, Kulatov E.T.2, Uspenskii Yu.A.3 1 Faculty of Chemistry, Lomonosov Moscow State University, Moscow, Russia 2 Prokhorov General Physics Institute of RAS, Moscow, Russia 3 Tamm Theory Department, Lebedev Physical Institute of RAS, Moscow, Russia kulatov@nsc.gpi.ru Silicon (Si) is currently the basis of most of nanodevice technology, therefore ultrathin materials based on Si would have the great advantage of easy integration into existing circuitry. While the first monoatomic silicon layers were synthesized in 2010, their strong spontaneous deformation was observed [1]. It was found that the stabilization of silicene layers by phenyl (Ph) ligands is not sufficient to solve this problem. First flat silicon nanocrystals have been obtained with perfluorophenyl (PFPh) ligand coating [2]. The size of these particles varies from 15 to 50 nm. Their thickness evaluated with the atomic force microscopy was about 3.3 nm. It is probable that the flatness of nanocrystals was caused by special interaction between PFPh ligands, which makes particles resistant to deformation. In this presentation we study in details a mechanism for the stabilization of silicene sheets by PFPh ligands. For this aim we investigate the structural, electronic and magnetic properties of single buckled layer Si stabilized by PFPh or Ph ligands, as well as the silicene layers doped by transition metal interstitials. Basing on ab initio DFT calculations at the generalized-gradient approximation (GGA) level we investigate the geometries and electronic structures of free-standing PFPh or Ph-stabilized 2D-silicene in order to see if such systems have promising electronic properties. We use a cubic supercell with periodic boundary conditions and with the vacuum spacer of approximately 16 Å. Electronic structures were calculated after geometry relaxation throughout which no symmetry constraints were imposed on the system. We also examined the effect of doping PFPh-stabilized 2D-silicene by the Mn interstitial placed in the centre of hexagonal ring of Si atoms. We find that the Stoner criteria in non-magnetic state is fulfilled, and the ferromagnetic state with 3 μB per Mn has large preference over the non-magnetic one. We therefore consider that the 2D-silicene systems stabilized with perfluorophenyl ligands and doped by transition metal interstitials are a possible candidate material for future nanoscale spintronic devices with very desirable electronic and magnetic properties. Support by RFBR 13-02-00655 and Programs of the RAS is acknowledged. [1] Y. Sugiyama, H. Okamoto, T. Mitsuoka, T. Morigawa, K. Nakanishi, T. Ohta, H. Nakano, J. Am. Chem. Soc., 132 (2010) 5946-5947. [2] A.S. Orekhov, S.V. Savilov, V.N. Zakharov, A.V.Yatsenko, L.A. Aslanov, J. Nanopart. Res., 16 (2014) UNSP 2190, DOI 10.1007/s11051-013-2190-4.
Добавил в систему: Захаров Валерий Николаевич

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