The Experts below are selected from a list of 45 Experts worldwide ranked by ideXlab platform
Hrvoje Petek - One of the best experts on this subject based on the ideXlab platform.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C82, we confirm that the s-SAMO of C82 fullerene is stabilized by as much as 2 eV with respect to that of C60 by Endohedral Doping with the La atom. On the copper metal substrate, the s-SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of s-SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the s-SAMO state is stabilized through the hybridization with the s-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Yongliang Shi, Chungwei Lin, Fupin Liu, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C${}_{82}$, we confirm that the $s\ensuremath{-}$SAMO of C${}_{82}$ fullerene is stabilized by as much as 2 eV with respect to that of C${}_{60}$ by Endohedral Doping with the La atom. On the copper metal substrate, the $s\ensuremath{-}$SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of $s\ensuremath{-}$SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the $s\ensuremath{-}$SAMO state is stabilized through the hybridization with the $s$-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
Jin Zhao - One of the best experts on this subject based on the ideXlab platform.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C82, we confirm that the s-SAMO of C82 fullerene is stabilized by as much as 2 eV with respect to that of C60 by Endohedral Doping with the La atom. On the copper metal substrate, the s-SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of s-SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the s-SAMO state is stabilized through the hybridization with the s-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Yongliang Shi, Chungwei Lin, Fupin Liu, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C${}_{82}$, we confirm that the $s\ensuremath{-}$SAMO of C${}_{82}$ fullerene is stabilized by as much as 2 eV with respect to that of C${}_{60}$ by Endohedral Doping with the La atom. On the copper metal substrate, the $s\ensuremath{-}$SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of $s\ensuremath{-}$SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the $s\ensuremath{-}$SAMO state is stabilized through the hybridization with the $s$-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
Min Feng - One of the best experts on this subject based on the ideXlab platform.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C82, we confirm that the s-SAMO of C82 fullerene is stabilized by as much as 2 eV with respect to that of C60 by Endohedral Doping with the La atom. On the copper metal substrate, the s-SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of s-SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the s-SAMO state is stabilized through the hybridization with the s-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Yongliang Shi, Chungwei Lin, Fupin Liu, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C${}_{82}$, we confirm that the $s\ensuremath{-}$SAMO of C${}_{82}$ fullerene is stabilized by as much as 2 eV with respect to that of C${}_{60}$ by Endohedral Doping with the La atom. On the copper metal substrate, the $s\ensuremath{-}$SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of $s\ensuremath{-}$SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the $s\ensuremath{-}$SAMO state is stabilized through the hybridization with the $s$-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
Shangfeng Yang - One of the best experts on this subject based on the ideXlab platform.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C82, we confirm that the s-SAMO of C82 fullerene is stabilized by as much as 2 eV with respect to that of C60 by Endohedral Doping with the La atom. On the copper metal substrate, the s-SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of s-SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the s-SAMO state is stabilized through the hybridization with the s-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
-
energy stabilization of the s symmetry superatom molecular orbital by Endohedral Doping of c 82 fullerene with a lanthanum atom
Physical Review B, 2013Co-Authors: Min Feng, Shangfeng Yang, Jin Zhao, Yongliang Shi, Chungwei Lin, Fupin Liu, Hrvoje PetekAbstract:Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an Endohedral metallofullerene La@C${}_{82}$, we confirm that the $s\ensuremath{-}$SAMO of C${}_{82}$ fullerene is stabilized by as much as 2 eV with respect to that of C${}_{60}$ by Endohedral Doping with the La atom. On the copper metal substrate, the $s\ensuremath{-}$SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of $s\ensuremath{-}$SAMO state in transport more plausible. We conclude that in an Endohedral metallofullerene, the $s\ensuremath{-}$SAMO state is stabilized through the hybridization with the $s$-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.
Vijay Kumar - One of the best experts on this subject based on the ideXlab platform.
-
hydrogenated caged clusters of si ge and sn and their Endohedral Doping with atoms ab initio calculations
Physical Review B, 2007Co-Authors: Vijay Kumar, Yoshiyuki KawazoeAbstract:We report results of an ab initio study on the stability of hydrogenated empty cages ${X}_{n}{\mathrm{H}}_{n}$ with $X=\mathrm{Si}$, Ge, and Sn, and $n=8$, 10, 12, 14, 16, 18, 20, 24, and 28. All these cages have large highest-occupied\char21{}lowest-unoccupied molecular orbital (HOMO-LUMO) gaps. The HOMO-LUMO gap for Ge cages is found to be even larger than the values for Si cages, though in bulk Ge has a smaller band gap than Si. Cages with $n=16$ and 20 are found to be particularly stable in the form of fullerene structures. The bonding in the dodecahedral ${X}_{20}{\mathrm{H}}_{20}$ cage is very close to $s{p}^{3}$ type and it leads to the highest stability of this cage with perfect icosahedral symmetry. Endohedral Doping of the empty cages such as ${\mathrm{Si}}_{n}{\mathrm{H}}_{n}$ $(n=10\char21{}28)$, with different guest atoms shows that Doping can be used to manipulate the HOMO-LUMO gap with the possibility of varying their optical properties as well as to prepare species with large magnetic moments. Depending upon the guest atom, the character of the HOMO and the LUMO states and their origins either from the cage or the guest atom changes. This could lead to their applications in sensors. In contrast to the metal-encapsulated silicon-caged clusters, the embedding energy of the guest atom in the hydrogenated silicon fullerenes is small in most cases due to the weak interactions with the cage and therefore these slaved guest atoms can keep their atomic properties to a large extent. We find that atoms with closed electronic shell configurations such as Ca, Ba,\dots{} generally occupy the center of the cage. However, Be and other open electronic shell atoms tend to drift towards the wall of the cage. Doping of halogens such as iodine and alkalis such as Na can be used to produce, respectively hole and electron Doping while transition-metal atoms such as V, Cr, Mn, and Fe are shown to produce atomiclike magnetic moments in many cases. In most of these cases the HOMO-LUMO gap becomes small because the guest atom orbital(s) are only partially occupied. However, for Ni and Zn the HOMO-LUMO gap is large as the hybridized $d$ orbitals become fully occupied. An interesting finding is that the Endohedral Doping can lead to a higher-energy undoped cage isomer to become the lowest-energy doped isomer. Implications of this result for Endohedral fullerenes of carbon are also discussed.
-
recent theoretical progress on electronic and structural properties of clusters permanent electric dipoles magnetism novel caged structures and their assemblies
Computational Materials Science, 2006Co-Authors: Vijay KumarAbstract:We present a brief account of the recent progress in the theoretical understanding of the electronic and structural properties of clusters of metals and semiconductors from ab initio calculations. The origin of the recently observed permanent electric dipoles in Nb clusters, the occurrence of magnetism in clusters of non-magnetic elements such as Pd, Rh, and Ru, as well as the findings of the metal encapsulated clusters of Si, Ge, Sn, and Pb are discussed. Empty caged clusters of Si, Ge, and Sn have also been shown to be stable with H capping. These can be functionalized by exohedral Doping for different applications while Endohedral Doping of the cages can be used to tailor highest occupied-lowest unoccupied molecular orbital gaps as well as the magnetic properties. Assemblies of such clusters could lead to novel nanostructures and new phases of these materials.