TY - JOUR
T1 - Effects of novel and stable intermolecular connections in the mechanical and electronic properties of C60 polymerized structures
AU - Pérez-Terrazas, J. E.
AU - Romero, Aldo H.
AU - Terrones, M.
N1 - Funding Information:
This work was supported in part by CONACYT-México Grants: 59853 (AHR), 56787 (Laboratory for Nanoscience and Nanotechnology Research-LINAN), 45772 (MT), 41464-Inter American Collaboration (MT), 2004-01-013/SALUD-CONACYT (MT), PUE-2004-CO29 Fondo Mixto de Puebla (MT) and PhD. Scholarships (JEPT).
PY - 2008
Y1 - 2008
N2 - 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.
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.
UR - https://www.scopus.com/pages/publications/44449085801
UR - https://www.scopus.com/inward/citedby.url?scp=44449085801&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2008.04.064
DO - 10.1016/j.cplett.2008.04.064
M3 - Article
AN - SCOPUS:44449085801
SN - 0009-2614
VL - 458
SP - 128
EP - 133
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -