Small rings and amorphous tetrahedral carbon

Peter A. Schultz, Kevin Leung, Ellen Stechel

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

We apply first-principles density-functional calculations to study strain in dense amorphous tetrahedral carbon (a-tC). While the large strain present in small-ring structures, particularly three-member rings, could argue against their existence in a-tC, we demonstrate, based on energetic arguments, that strained small (three-and four-member) rings are plausible topological microstructural elements. We present two bulk carbon structures made up entirely of fourfold-coordinated atoms: the first with every atom in one three-member ring, the second with every atom in one four-member ring. Calculations show these bulk ring structures are relatively low in energy, only 0.37 and 0.23 eV/atom above diamond, respectively. This computed strain energy is much less than that present in recent models for a-tC. We examine properties of these structures with the intention to provide benchmark calculations for more approximate models, and to investigate the impact small rings might have on the properties of a-tC. We use a recently developed linear-response algorithm to compute phonon spectra for these ring structures.

Original languageEnglish (US)
Pages (from-to)733-741
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number2
StatePublished - 1999
Externally publishedYes

Fingerprint

Amorphous carbon
ring structures
Atoms
carbon
rings
atoms
Diamond
Strain energy
Chemical elements
Density functional theory
Diamonds
Carbon
diamonds
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Small rings and amorphous tetrahedral carbon. / Schultz, Peter A.; Leung, Kevin; Stechel, Ellen.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 59, No. 2, 1999, p. 733-741.

Research output: Contribution to journalArticle

@article{443ad71bab234a80864b603f8dbe5a3a,
title = "Small rings and amorphous tetrahedral carbon",
abstract = "We apply first-principles density-functional calculations to study strain in dense amorphous tetrahedral carbon (a-tC). While the large strain present in small-ring structures, particularly three-member rings, could argue against their existence in a-tC, we demonstrate, based on energetic arguments, that strained small (three-and four-member) rings are plausible topological microstructural elements. We present two bulk carbon structures made up entirely of fourfold-coordinated atoms: the first with every atom in one three-member ring, the second with every atom in one four-member ring. Calculations show these bulk ring structures are relatively low in energy, only 0.37 and 0.23 eV/atom above diamond, respectively. This computed strain energy is much less than that present in recent models for a-tC. We examine properties of these structures with the intention to provide benchmark calculations for more approximate models, and to investigate the impact small rings might have on the properties of a-tC. We use a recently developed linear-response algorithm to compute phonon spectra for these ring structures.",
author = "Schultz, {Peter A.} and Kevin Leung and Ellen Stechel",
year = "1999",
language = "English (US)",
volume = "59",
pages = "733--741",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

TY - JOUR

T1 - Small rings and amorphous tetrahedral carbon

AU - Schultz, Peter A.

AU - Leung, Kevin

AU - Stechel, Ellen

PY - 1999

Y1 - 1999

N2 - We apply first-principles density-functional calculations to study strain in dense amorphous tetrahedral carbon (a-tC). While the large strain present in small-ring structures, particularly three-member rings, could argue against their existence in a-tC, we demonstrate, based on energetic arguments, that strained small (three-and four-member) rings are plausible topological microstructural elements. We present two bulk carbon structures made up entirely of fourfold-coordinated atoms: the first with every atom in one three-member ring, the second with every atom in one four-member ring. Calculations show these bulk ring structures are relatively low in energy, only 0.37 and 0.23 eV/atom above diamond, respectively. This computed strain energy is much less than that present in recent models for a-tC. We examine properties of these structures with the intention to provide benchmark calculations for more approximate models, and to investigate the impact small rings might have on the properties of a-tC. We use a recently developed linear-response algorithm to compute phonon spectra for these ring structures.

AB - We apply first-principles density-functional calculations to study strain in dense amorphous tetrahedral carbon (a-tC). While the large strain present in small-ring structures, particularly three-member rings, could argue against their existence in a-tC, we demonstrate, based on energetic arguments, that strained small (three-and four-member) rings are plausible topological microstructural elements. We present two bulk carbon structures made up entirely of fourfold-coordinated atoms: the first with every atom in one three-member ring, the second with every atom in one four-member ring. Calculations show these bulk ring structures are relatively low in energy, only 0.37 and 0.23 eV/atom above diamond, respectively. This computed strain energy is much less than that present in recent models for a-tC. We examine properties of these structures with the intention to provide benchmark calculations for more approximate models, and to investigate the impact small rings might have on the properties of a-tC. We use a recently developed linear-response algorithm to compute phonon spectra for these ring structures.

UR - http://www.scopus.com/inward/record.url?scp=0000140343&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000140343&partnerID=8YFLogxK

M3 - Article

VL - 59

SP - 733

EP - 741

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 2

ER -