Effects of novel and stable intermolecular connections in the mechanical and electronic properties of C60 polymerized structures

J. E. Pérez-Terrazas, Aldo H. Romero, Mauricio Terrones Maldonado

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Molecular dynamics simulations under high pressure and temperature were performed in order to determine the stability of different phases of polymerized C60 fullerites. Under extreme conditions, we found novel and stable interconnections different from [2+2] cycloadditions. We have also calculated the corresponding X-ray diffraction patterns, electronic densities of states and bulk moduli for metastable C60 polymerized phases generated with these novel and stable interconnections. In particular, we found crystalline C60 polymerized structures exhibiting XRD patterns extremely similar to those reported experimentally for the orthorhombic, tetragonal and rhombohedral C60 polymerized phases.

Original languageEnglish (US)
Pages (from-to)128-133
Number of pages6
JournalChemical Physics Letters
Volume458
Issue number1-3
DOIs
StatePublished - May 14 2008

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Electronic density of states
Cycloaddition
Electronic properties
Diffraction patterns
Molecular dynamics
Elastic moduli
mechanical properties
Crystalline materials
X ray diffraction
Mechanical properties
Computer simulation
cycloaddition
bulk modulus
electronics
diffraction patterns
molecular dynamics
Temperature
x rays
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Molecular dynamics simulations under high pressure and temperature were performed in order to determine the stability of different phases of polymerized C60 fullerites. Under extreme conditions, we found novel and stable interconnections different from [2+2] cycloadditions. We have also calculated the corresponding X-ray diffraction patterns, electronic densities of states and bulk moduli for metastable C60 polymerized phases generated with these novel and stable interconnections. In particular, we found crystalline C60 polymerized structures exhibiting XRD patterns extremely similar to those reported experimentally for the orthorhombic, tetragonal and rhombohedral C60 polymerized phases.",
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Effects of novel and stable intermolecular connections in the mechanical and electronic properties of C60 polymerized structures. / Pérez-Terrazas, J. E.; Romero, Aldo H.; Terrones Maldonado, Mauricio.

In: Chemical Physics Letters, Vol. 458, No. 1-3, 14.05.2008, p. 128-133.

Research output: Contribution to journalArticle

TY - JOUR

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AB - Molecular dynamics simulations under high pressure and temperature were performed in order to determine the stability of different phases of polymerized C60 fullerites. Under extreme conditions, we found novel and stable interconnections different from [2+2] cycloadditions. We have also calculated the corresponding X-ray diffraction patterns, electronic densities of states and bulk moduli for metastable C60 polymerized phases generated with these novel and stable interconnections. In particular, we found crystalline C60 polymerized structures exhibiting XRD patterns extremely similar to those reported experimentally for the orthorhombic, tetragonal and rhombohedral C60 polymerized phases.

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