Nanomaterials: Reality and computational modelling

A problem of computer modelling of real nanomaterials is considered. An algorithmic approach based on nanomaterial classification and particular properties of every classification mode, including recently observed technological polymorphism, is suggested. The concept is put in practice using the DYQUAMOD program system, based on semi-empirical quantum-chemical methods, which allows the study of structure and vibrational spectra of nano-sized objects. The computing facilities are demonstrated by a few examples concerning some technologically important materials. © 1995.

Авторы
Sheka E.F. 1 , Khavryutchenko V.D.2
Редакторы
-
Издательство
Elsevier Ltd
Номер выпуска
5-8
Язык
Английский
Страницы
803-806
Статус
Опубликовано
Подразделение
-
Номер
-
Том
6
Год
1995
Организации
  • 1 Russian Peoples' Friendship University, Moscow, 117302, Russian Federation
  • 2 Institute of Surface Chemistry. Nat. Ac. Sci. of Ukraine, Kiev, 252028, Ukraine
Ключевые слова
Algorithms; Computer simulation; Computer software; Molecular vibrations; Porous materials; Powders; Structure (composition); Classification mode; Semi empirical quantum chemical methods; Technological polymorphism; Vibrational spectra; Nanostructured materials
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/908/