Atomic charge distribution in diamondlike amorphous carbon

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Based on semiempirical molecular orbital calculations, we propose an empirical formula for the calculation of net atomic charges in diamondlike amorphous carbon. These charges are in a linear relationship with bond angle distortions involving first and second neighbors. On the basis of the estimated charge fluctuation we predict that the integrated infrared absorption intensity will be within the range of 70000 to 120000 cm-2.

Original languageEnglish
JournalJapanese Journal of Applied Physics, Part 2: Letters
Volume30
Issue number7 A
Publication statusPublished - Jul 1 1991

Fingerprint

Orbital calculations
Charge distribution
Amorphous carbon
Infrared absorption
Molecular orbitals
charge distribution
carbon
infrared absorption
molecular orbitals

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

@article{af394a8b123049c98989c98439779bdd,
title = "Atomic charge distribution in diamondlike amorphous carbon",
abstract = "Based on semiempirical molecular orbital calculations, we propose an empirical formula for the calculation of net atomic charges in diamondlike amorphous carbon. These charges are in a linear relationship with bond angle distortions involving first and second neighbors. On the basis of the estimated charge fluctuation we predict that the integrated infrared absorption intensity will be within the range of 70000 to 120000 cm-2.",
author = "S. Kugler and G. N{\'a}ray-Szab{\'o}",
year = "1991",
month = "7",
day = "1",
language = "English",
volume = "30",
journal = "Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes",
issn = "0021-4922",
publisher = "Japan Society of Applied Physics",
number = "7 A",

}

TY - JOUR

T1 - Atomic charge distribution in diamondlike amorphous carbon

AU - Kugler, S.

AU - Náray-Szabó, G.

PY - 1991/7/1

Y1 - 1991/7/1

N2 - Based on semiempirical molecular orbital calculations, we propose an empirical formula for the calculation of net atomic charges in diamondlike amorphous carbon. These charges are in a linear relationship with bond angle distortions involving first and second neighbors. On the basis of the estimated charge fluctuation we predict that the integrated infrared absorption intensity will be within the range of 70000 to 120000 cm-2.

AB - Based on semiempirical molecular orbital calculations, we propose an empirical formula for the calculation of net atomic charges in diamondlike amorphous carbon. These charges are in a linear relationship with bond angle distortions involving first and second neighbors. On the basis of the estimated charge fluctuation we predict that the integrated infrared absorption intensity will be within the range of 70000 to 120000 cm-2.

UR - http://www.scopus.com/inward/record.url?scp=0026189701&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0026189701&partnerID=8YFLogxK

M3 - Article

VL - 30

JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

SN - 0021-4922

IS - 7 A

ER -