A quantum chemical study on the phase transition from a π-conjugated stacking system to a covalent bonding system

Shin ichirou Sugiki, Yuriko Aoki, Akira Imamura

Research output: Contribution to journalArticle

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Abstract

We use a quantum chemical approach to examine the phase transition from a π-conjugated stacking system to a covalent bonding system with the goal of elucidating the mechanism of the transition from graphite to diamond under pressure. We adopted the simple model system of three stacking phenalene molecules for the graphite layers and interpreted the transition mechanism toward the diamond structure using the molecular orbital (MO) theory. To treat the phase transition, we introduce the structural self-consistent field (S-SCF) method, by which the molecular structure is efficiently provided under various high pressures by optimizing the intra-molecular parameters of the central molecule under circumferential molecules at various sizes of unit cell. This treatment is applied to examine the mechanisms in the two experimental results reported on the phase transition from hexagonal graphite to diamond and interpreted from the viewpoint of the changes of molecular orbitals through the transformation.

Original languageEnglish
Pages (from-to)45-52
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume579
Issue number1-3
DOIs
Publication statusPublished - Mar 1 2002

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Diamond
Graphite
Phase Transition
Phase transitions
Molecular orbitals
Molecular Structure
Molecules
graphite
diamonds
Pressure
molecular orbitals
Cell Size
Molecular structure
molecules
self consistent fields
molecular structure
cells

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

A quantum chemical study on the phase transition from a π-conjugated stacking system to a covalent bonding system. / Sugiki, Shin ichirou; Aoki, Yuriko; Imamura, Akira.

In: Journal of Molecular Structure: THEOCHEM, Vol. 579, No. 1-3, 01.03.2002, p. 45-52.

Research output: Contribution to journalArticle

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