The Experts below are selected from a list of 657 Experts worldwide ranked by ideXlab platform

Steven P Nolan - One of the best experts on this subject based on the ideXlab platform.

  • simple synthesis of cpni nhc cl complexes cp cyclopentadienyl nhc n heterocyclic carbene
    Organometallics, 2005
    Co-Authors: Roy A Kelly, Natalie M Scott, Silvia Diezgonzalez, Edwin D Stevens, Steven P Nolan
    Abstract:

    The reaction of saturated and unsaturated imidazolium salts with Nickelocene in refluxing THF results in the formation of NHC complexes of general formula CpNi(NHC)Cl (NHC = SIMes (2), IPr (3), SIPr (4)). This protonation of Cp2Ni was also tested using phosphonium salts, and the reaction of Nickelocene with triethylphosphonium chloride leads to CpNi(PEt3)Cl (5). All compounds were characterized by NMR and X-ray crystallography. The catalytic activity of the NHC compounds was tested in aryl amination (Buchwald−Hartwig reaction) and in aryl halide dehalogenation reactions.

Hou Shimin - One of the best experts on this subject based on the ideXlab platform.

  • Effects of the covalent linker groups on the spin transport properties of single Nickelocene molecules attached to single-walled carbon nanotubes
    journal of chemical physics, 2012
    Co-Authors: Wei Peng, Sanvito Stefano, Sun Lili, Benassi Enrico, Shen Ziyong, Hou Shimin
    Abstract:

    The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted with one Nickelocene molecule. In particular we investigate how the electron transport becomes spin-polarized depending on the specific linking group bonding Nickelocene to the nanotube. We consider as linkers both aziridine and pyrrolidine rings and the amide group. Our calculations show that, at variance with aziridine, both pyrrolidine and amide, do alter the sp(2) character of the binding site of the nanotube and thus affect the transmission around the Fermi level. However, only aziridine allows transferring the spin polarization of the Nickelocene to the nanotube, whose conductance at the Fermi level becomes spin-polarized. This suggests the superiority of aziridine as a linker for grafting magnetic molecules onto carbon nanotubes with efficient spin filtering functionality. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4721628]http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000304303500037&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, Atomic, Molecular & ChemicalSCI(E)EIPubMed2ARTICLE1919470713

  • Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
    journal of chemical physics, 2011
    Co-Authors: Wei Peng, Sanvito Stefano, Sun Lili, Benassi Enrico, Shen Ziyong, Hou Shimin
    Abstract:

    The spin-dependent transport properties of single ferrocene, cobaltocene, and Nickelocene molecules attached to the sidewall of a (4,4) armchair single-walled carbon nanotube via a Ni adatom are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with the spin density functional theory. Our calculations show that the Ni adatom not only binds strongly to the sidewall of the nanotube, but also maintains the spin degeneracy and affects little the transmission around the Fermi level. When the Ni adatom further binds to a metallocene molecule, its density of states is modulated by that of the molecule and electron scattering takes place in the nanotube. In particular, we find that for both cobaltocene and Nickelocene the transport across the nanotube becomes spin-polarized. This demonstrates that metallocene molecules and carbon nanotubes can become a promising materials platform for applications in molecular spintronics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3603446]http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000292331900052&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, Atomic, Molecular & ChemicalSCI(E)EIPubMed8ARTICLE2424470413

Roy A Kelly - One of the best experts on this subject based on the ideXlab platform.

  • simple synthesis of cpni nhc cl complexes cp cyclopentadienyl nhc n heterocyclic carbene
    Organometallics, 2005
    Co-Authors: Roy A Kelly, Natalie M Scott, Silvia Diezgonzalez, Edwin D Stevens, Steven P Nolan
    Abstract:

    The reaction of saturated and unsaturated imidazolium salts with Nickelocene in refluxing THF results in the formation of NHC complexes of general formula CpNi(NHC)Cl (NHC = SIMes (2), IPr (3), SIPr (4)). This protonation of Cp2Ni was also tested using phosphonium salts, and the reaction of Nickelocene with triethylphosphonium chloride leads to CpNi(PEt3)Cl (5). All compounds were characterized by NMR and X-ray crystallography. The catalytic activity of the NHC compounds was tested in aryl amination (Buchwald−Hartwig reaction) and in aryl halide dehalogenation reactions.

Sanvito Stefano - One of the best experts on this subject based on the ideXlab platform.

  • Effects of the covalent linker groups on the spin transport properties of single Nickelocene molecules attached to single-walled carbon nanotubes
    2012
    Co-Authors: Sanvito Stefano
    Abstract:

    The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted with one Nickelocene molecule. In particular we investigate how the electron transport becomes spin-polarized depending on the specific linking group bonding Nickelocene to the nanotube. We consider as linkers both aziridine and pyrrolidine rings and the amide group. Our calculations show that, at variance with aziridine, both pyrrolidine and amide, do alter the sp 2 character of the binding site of the nanotube and thus affect the transmission around the Fermi level. However, only aziridine allows transferring the spin polarization of the Nickelocene to the nanotube, whose conductance at the Fermi level becomes spin-polarized. This suggests the superiority of aziridine as a linker for grafting magnetic molecules onto carbon nanotubes with efficient spin filtering functionality

  • Effects of the covalent linker groups on the spin transport properties of single Nickelocene molecules attached to single-walled carbon nanotubes
    journal of chemical physics, 2012
    Co-Authors: Wei Peng, Sanvito Stefano, Sun Lili, Benassi Enrico, Shen Ziyong, Hou Shimin
    Abstract:

    The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted with one Nickelocene molecule. In particular we investigate how the electron transport becomes spin-polarized depending on the specific linking group bonding Nickelocene to the nanotube. We consider as linkers both aziridine and pyrrolidine rings and the amide group. Our calculations show that, at variance with aziridine, both pyrrolidine and amide, do alter the sp(2) character of the binding site of the nanotube and thus affect the transmission around the Fermi level. However, only aziridine allows transferring the spin polarization of the Nickelocene to the nanotube, whose conductance at the Fermi level becomes spin-polarized. This suggests the superiority of aziridine as a linker for grafting magnetic molecules onto carbon nanotubes with efficient spin filtering functionality. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4721628]http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000304303500037&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, Atomic, Molecular & ChemicalSCI(E)EIPubMed2ARTICLE1919470713

  • Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
    2011
    Co-Authors: Sanvito Stefano
    Abstract:

    The spin-dependent transportproperties of single ferrocene, cobaltocene, and Nickelocene molecules attached to the sidewall of a (4,4) armchair single-walled carbon nanotube via a Ni adatom are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green\u27s function formalism with the spin density functional theory. Our calculations show that the Ni adatom not only binds strongly to the sidewall of the nanotube, but also maintains the spin degeneracy and affects little the transmission around the Fermi level. When the Ni adatom further binds to a metallocene molecule, its density of states is modulated by that of the molecule and electron scattering takes place in the nanotube. In particular, we find that for both cobaltocene and Nickelocene the transport across the nanotube becomes spin-polarized. This demonstrates that metallocene molecules and carbon nanotubes can become a promising materials platform for applications in molecular spintronics

  • Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
    journal of chemical physics, 2011
    Co-Authors: Wei Peng, Sanvito Stefano, Sun Lili, Benassi Enrico, Shen Ziyong, Hou Shimin
    Abstract:

    The spin-dependent transport properties of single ferrocene, cobaltocene, and Nickelocene molecules attached to the sidewall of a (4,4) armchair single-walled carbon nanotube via a Ni adatom are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with the spin density functional theory. Our calculations show that the Ni adatom not only binds strongly to the sidewall of the nanotube, but also maintains the spin degeneracy and affects little the transmission around the Fermi level. When the Ni adatom further binds to a metallocene molecule, its density of states is modulated by that of the molecule and electron scattering takes place in the nanotube. In particular, we find that for both cobaltocene and Nickelocene the transport across the nanotube becomes spin-polarized. This demonstrates that metallocene molecules and carbon nanotubes can become a promising materials platform for applications in molecular spintronics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3603446]http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000292331900052&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, Atomic, Molecular & ChemicalSCI(E)EIPubMed8ARTICLE2424470413

Wei Peng - One of the best experts on this subject based on the ideXlab platform.

  • Effects of the covalent linker groups on the spin transport properties of single Nickelocene molecules attached to single-walled carbon nanotubes
    journal of chemical physics, 2012
    Co-Authors: Wei Peng, Sanvito Stefano, Sun Lili, Benassi Enrico, Shen Ziyong, Hou Shimin
    Abstract:

    The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted with one Nickelocene molecule. In particular we investigate how the electron transport becomes spin-polarized depending on the specific linking group bonding Nickelocene to the nanotube. We consider as linkers both aziridine and pyrrolidine rings and the amide group. Our calculations show that, at variance with aziridine, both pyrrolidine and amide, do alter the sp(2) character of the binding site of the nanotube and thus affect the transmission around the Fermi level. However, only aziridine allows transferring the spin polarization of the Nickelocene to the nanotube, whose conductance at the Fermi level becomes spin-polarized. This suggests the superiority of aziridine as a linker for grafting magnetic molecules onto carbon nanotubes with efficient spin filtering functionality. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4721628]http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000304303500037&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, Atomic, Molecular & ChemicalSCI(E)EIPubMed2ARTICLE1919470713

  • Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
    journal of chemical physics, 2011
    Co-Authors: Wei Peng, Sanvito Stefano, Sun Lili, Benassi Enrico, Shen Ziyong, Hou Shimin
    Abstract:

    The spin-dependent transport properties of single ferrocene, cobaltocene, and Nickelocene molecules attached to the sidewall of a (4,4) armchair single-walled carbon nanotube via a Ni adatom are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with the spin density functional theory. Our calculations show that the Ni adatom not only binds strongly to the sidewall of the nanotube, but also maintains the spin degeneracy and affects little the transmission around the Fermi level. When the Ni adatom further binds to a metallocene molecule, its density of states is modulated by that of the molecule and electron scattering takes place in the nanotube. In particular, we find that for both cobaltocene and Nickelocene the transport across the nanotube becomes spin-polarized. This demonstrates that metallocene molecules and carbon nanotubes can become a promising materials platform for applications in molecular spintronics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3603446]http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000292331900052&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, Atomic, Molecular & ChemicalSCI(E)EIPubMed8ARTICLE2424470413