DOI

Different approaches to the theoretical study of the local centres in solids are discussed. Particular attention is paid to the embedded-cluster models. There are given the mathematical formulation, the computational scheme and applications for some local centres on/in graphite monolayers of the moderately large embedded cluster and the large-unit-cell-embedded-cluster (LUC-EC) models. It is shown that both models are based on related approximation and give comparable results for the centres considered. At the same time the LUC-EC scheme is, in practice, realised more easily and enables one to study the charged centres. A study of some charged states of adsorbed hydrogen and substitutional boron and nitrogen atoms on/in graphite monolayers is used to illustrate the LUC-EC model applications.

Язык оригиналаанглийский
Номер статьи009
Страницы (с-по)6611-6623
Число страниц13
ЖурналJournal of Physics: Condensed Matter
Том1
Номер выпуска37
DOI
СостояниеОпубликовано - 1989

    Предметные области Scopus

  • Материаловедение (все)
  • Физика конденсатов

ID: 84360929