Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Zope, Rajendra R.; Bhusal, Shusil; Basurto, Luis; Baruah, Tunna; Jackson, Koblar

doi:10.1063/1.4928079

Title: Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Authors:

Zope, Rajendra R. ^[1]; Bhusal, Shusil ^[2]; Basurto, Luis ^[2]; Baruah, Tunna ^[1];

^[3]

Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958, USA, Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79958, USA
Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958, USA
Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt. Pleasant, Michigan 48859, USA

Publication Date:: Tue Aug 25 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1229640

Grant/Contract Number:: SC0001330; SC0006818

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 8; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Zope, Rajendra R., Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, and Jackson, Koblar. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4928079.

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                    Zope, Rajendra R., Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, & Jackson, Koblar. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions.  United States.  https://doi.org/10.1063/1.4928079

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                    Zope, Rajendra R., Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, and Jackson, Koblar. Tue .  
"Site specific atomic polarizabilities in endohedral fullerenes and carbon onions".  United States.  https://doi.org/10.1063/1.4928079.

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@article{osti_1229640,

  title        = {Site specific atomic polarizabilities in endohedral fullerenes and carbon onions},

  author       = {Zope, Rajendra R. and Bhusal, Shusil and Basurto, Luis and Baruah, Tunna and Jackson, Koblar},

  abstractNote = {},

  doi          = {10.1063/1.4928079},

  journal      = {The Journal of Chemical Physics},

  number       = 8,

  volume       = 143,

  place        = {United States},

  year         = {Tue Aug 25 00:00:00 EDT 2015},

  month        = {Tue Aug 25 00:00:00 EDT 2015}

}

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Similar Records

Title: Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Endohedral metallofullerenes: a unique host–guest association journal, January 2011

On the nature and origin of confinement resonances journal, June 2000

Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application journal, May 2005

General Rule for the Stabilization of Fullerene Cages Encapsulating Trimetallic Nitride Templates journal, November 2005

Carbon onions produced by heat treatment of carbon soot and their relation to the 217.5 nm interstellar absorption feature journal, May 1993

Dynamical screening of an endohedral atom journal, June 2009

Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules journal, November 1992

Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes journal, May 2006

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model journal, May 2005

C60: Buckminsterfullerene journal, November 1985

First-Principle Calculations of Large Fullerenes journal, November 2008

Time-dependent auxiliary density perturbation theory journal, August 2010

Site-Specific Analysis of Dielectric Properties of Finite Systems † journal, December 2007

Trimetallic Nitride Template Endohedral Metallofullerenes: Discovery, Structural Characterization, Reactivity, and Applications journal, March 2013

Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes journal, August 2007

Electronic structure and static dipole polarizability of C 60 @C 240 journal, April 2008

Static and dynamic polarizability of C540 fullerene journal, June 2012

Lanthanum complexes of spheroidal carbon shells journal, December 1985

Curling and closure of graphitic networks under electron-beam irradiation journal, October 1992

Accurate forces in a local-orbital approach to the local-density approximation journal, August 1990

Large-scale synthesis of onion-like carbon nanoparticles by carbonization of phenolic resin journal, October 2007

Static dielectric response of icosahedral fullerenes from C 60 to C 2160 characterized by an all-electron density functional theory journal, March 2008

C60 as a Faraday cage journal, January 2004

Variational mesh for quantum-mechanical simulations journal, April 1990

The static dipole polarizability of C 70 fullerene journal, August 2007

Small-bandgap endohedral metallofullerenes in high yield and purity journal, September 1999

Preparation and study of carbon nano-onion for lithium storage journal, April 2013

Dipole polarizabilities of trimetallic nitride endohedral fullerenes M3N@C2n (M=Sc and Y; 2n=68–98) journal, June 2009

Metal Nitride Cluster Fullerenes: Their Current State and Future Prospects journal, August 2007

Dipole polarizabilities of noble gas endohedral fullerenes journal, May 2008

Generalized Gradient Approximation Made Simple
journal, October 1996

Endohedral metallofullerenes: a unique host–guest association
journal, January 2011

On the nature and origin of confinement resonances
journal, June 2000

Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application
journal, May 2005

General Rule for the Stabilization of Fullerene Cages Encapsulating Trimetallic Nitride Templates
journal, November 2005

Carbon onions produced by heat treatment of carbon soot and their relation to the 217.5 nm interstellar absorption feature
journal, May 1993

Dynamical screening of an endohedral atom
journal, June 2009

Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules
journal, November 1992

Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes
journal, May 2006

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model
journal, May 2005

C60: Buckminsterfullerene
journal, November 1985

First-Principle Calculations of Large Fullerenes
journal, November 2008

Time-dependent auxiliary density perturbation theory
journal, August 2010

Site-Specific Analysis of Dielectric Properties of Finite Systems ^†
journal, December 2007

Trimetallic Nitride Template Endohedral Metallofullerenes: Discovery, Structural Characterization, Reactivity, and Applications
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journal, December 1985

Curling and closure of graphitic networks under electron-beam irradiation
journal, October 1992

Accurate forces in a local-orbital approach to the local-density approximation
journal, August 1990

Large-scale synthesis of onion-like carbon nanoparticles by carbonization of phenolic resin
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journal, March 2008

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journal, August 2007

Small-bandgap endohedral metallofullerenes in high yield and purity
journal, September 1999

Preparation and study of carbon nano-onion for lithium storage
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