Fullerene Nanocage: DFT and DTFB-MD Simulations (original) (raw)

Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations

mahyar rezvani

2017

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Interaction of hydrogen with Pd- and co-decorated C24 fullerenes: Density functional theory study

alireza soltani

Synthetic Metals, 2017

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Theoretical study of the binding of Na clusters encapsulated in the C240 fullerene

Angel Rubio

Physical Review B, 1996

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Energetics of C20 and C22 fullerene and near-fullerene carbon cages

Carmen Domene

1997

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An MP2 investigation on the encapsulation of H2 and 2H2 inside C50 fullerene

M Aziz

Chemical Physics Letters, 2014

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Dynamic Behavior of C60 Fullerene in Carbon Nanopeapods: Tight-Binding Molecular Dynamics Simulation

Kee Hag Lee

Bulletin of the Korean Chemical Society, 2019

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Methane Adsorption on Aggregates of Fullerenes: Site‐Selective Storage Capacities and Adsorption Energies

Olof Echt

ChemSusChem, 2013

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A computational study on the smallest exohedrally functionalized fullerenes

fereshteh naderi

2014

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Methane Adsorption on Graphitic Nanostructures: Every Molecule Counts

Olof Echt

The Journal of Physical Chemistry Letters, 2012

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Theoretical Investigation of Inner and Outer Surface Interaction of H2 and Cl2 Adsorption with C20 (cage) Fullerene

Farrokh Roya Nikmaram

Biosciences Biotechnology Research Asia, 2014

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Fullerene-intercalated Graphene Nano-containers — Mechanism of Argon Adsorption and High-pressure CH4 and CO2 Storage Capacities

Piotr Gauden

Adsorption Science & Technology, 2009

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Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage

Tuguldur T Odbadrakh

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Entrapped Bonded Hydrogen in a Fullerene: the Five-Atom Cluster Sc3CH in C80

Alexey Popov

Chemphyschem, 2007

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Analysis of Nonclassical Fullerene C24Regioisomers Encapsulating H2O using Hybrid Density Functional Methods B3LYP and M06-2X

Seol Lee

Bulletin of the Korean Chemical Society

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Hydrogen Molecules inside Fullerene C 70 : Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C 60

Minzhong Xu

Journal of the American Chemical Society, 2010

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Molecular Simulations Of The Formation Process Of Fullerene

Yasutaka Yamaguchi

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Fullerenes generated from porous structures

P. Branicio, C. Junkermeier, Ricardo Paupitz

Physical Chemistry Chemical Physics, 2014

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Noble gas endohedral fullerenes, Ng@C60 (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations

mihai putz

Theoretical Chemistry Accounts, 2016

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Theoretical studies of growth mechanism of small fullerene cage C24 (D6d)+

Shyi-Long Lee

International Journal of Quantum Chemistry, 2005

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Stability of molecular hydrogen inside C 720 fullerene: A path integral Monte Carlo study

Michal Straka

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Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion

Alister Page

ACS Nano, 2009

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Scandium decorated C24 fullerene as high capacity reversible hydrogen storage material: Insights from density functional theory simulations

Alok Shukla

Applied Surface Science, 2021

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Fullerene Dimers Connected through C24and C36Bridge Cages

maryam anafcheh

Bulletin of the Korean Chemical Society

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Fulleryne, a new member of the carbon cages family

Mohammad Qasemnazhand

arXiv: Materials Science, 2020

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High volumetric and energy densities of methane stored in nanoporous materials at ambient temperatures and moderate pressures

Nuno Bimbo

Chemical Engineering Journal, 2015

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Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation

Pavlo Dral

ChemPhysChem, 2011

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Electronic properties of Hydrogen Adsorption on the Silicon-Substituted C20 Fullerenes: A Density Functional Theory Calculations

Jamshid Najafpour

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Heat of adsorption, adsorption stress, and optimal storage of methane in slit and cylindrical carbon pores predicted by classical density functional theory

Stepan Hlushak

Physical Chemistry Chemical Physics, 2018

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Nitrogen-Doped Fullerene as a Potential Catalyst for Hydrogen Fuel Cells

Guang-Lin Zhao

Journal of the American Chemical Society, 2013

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A density functional study of hydrogen storage in Li decorated C20 fullerene

Rakesh Sahoo

INTERNATIONAL CONFERENCE ON MULTIFUNCTIONAL MATERIALS (ICMM-2019)

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Note on the Free Energy of Transfer of Fullerene C60 Simulated by Using Classical Potentials

Cleiton Maciel

Journal of Physical Chemistry B, 2009

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