ПРИЛОЖЕНИЕ БЕЗОРБИТАЛЬНОГО ПОДХОДА К МОДЕЛИРОВАНИЮ МНОГОАТОМНЫХ СИСТЕМ С РАЗЛИЧНЫМИ НАПРАВЛЕНИЯМИ МЕЖАТОМНЫХ СВЯЗЕЙ
(Стр. 24-29)

На примере трехатомных кластеров Al3, Si3 и С3 показано, что безорбитальный вариант теории функционала плотности может быть использован для нахождения равновесных конфигураций многоатомных систем как с металлической, так и с ковалентной связью. Получены равновесные межатомные расстояния, энергии связи и углы между связями в хорошем согласии с известными данными.

Заводинский В.Г., Горкуша О.А., (2016), ПРИЛОЖЕНИЕ БЕЗОРБИТАЛЬНОГО ПОДХОДА К МОДЕЛИРОВАНИЮ МНОГОАТОМНЫХ СИСТЕМ С РАЗЛИЧНЫМИ НАПРАВЛЕНИЯМИ МЕЖАТОМНЫХ СВЯЗЕЙ. Computational nanotechnology, 1 => 24-29.

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Моделирование, функционал плотности, безорбитальный подход, тримеры, ковалентные связи.