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Title: Solid C{sub 36}: Crystal structures, formation, and effects of doping

Abstract

We employ plane-wave pseudopotential density functional calculations to show that the lowest energy D{sub 6h} C{sub 36} crystal is a highly bonded network of hexagonal planes of C{sub 36} units with AB stacking. This crystal is significantly more dense and lower in energy than previously proposed structures. We demonstrate that Na is the largest alkali atom that can be intercalated into the crystal structure without causing severe structural distortion. Further, we predict the reaction pathway to form a neutral C{sub 36} dimer to be barrierless, while negatively charged C{sub 36} molecules are less likely to bond due to a substantial barrier of formation. {copyright} {ital 1999} {ital The American Physical Society}

Authors:
; ;  [1]
  1. Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
686453
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 60; Journal Issue: 10; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL STRUCTURE; CRYSTAL DOPING; SUPERCONDUCTIVITY; SODIUM; ELECTRONIC STRUCTURE; FABRICATION; CHEMICAL BONDS; FULLERENES

Citation Formats

Grossman, J.C., Louie, S.G., and Cohen, M.L. Solid C{sub 36}: Crystal structures, formation, and effects of doping. United States: N. p., 1999. Web. doi:10.1103/PhysRevB.60.R6941.
Grossman, J.C., Louie, S.G., & Cohen, M.L. Solid C{sub 36}: Crystal structures, formation, and effects of doping. United States. doi:10.1103/PhysRevB.60.R6941.
Grossman, J.C., Louie, S.G., and Cohen, M.L. Wed . "Solid C{sub 36}: Crystal structures, formation, and effects of doping". United States. doi:10.1103/PhysRevB.60.R6941.
@article{osti_686453,
title = {Solid C{sub 36}: Crystal structures, formation, and effects of doping},
author = {Grossman, J.C. and Louie, S.G. and Cohen, M.L.},
abstractNote = {We employ plane-wave pseudopotential density functional calculations to show that the lowest energy D{sub 6h} C{sub 36} crystal is a highly bonded network of hexagonal planes of C{sub 36} units with AB stacking. This crystal is significantly more dense and lower in energy than previously proposed structures. We demonstrate that Na is the largest alkali atom that can be intercalated into the crystal structure without causing severe structural distortion. Further, we predict the reaction pathway to form a neutral C{sub 36} dimer to be barrierless, while negatively charged C{sub 36} molecules are less likely to bond due to a substantial barrier of formation. {copyright} {ital 1999} {ital The American Physical Society}},
doi = {10.1103/PhysRevB.60.R6941},
journal = {Physical Review, B: Condensed Matter},
number = 10,
volume = 60,
place = {United States},
year = {1999},
month = {9}
}