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Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGoстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 24 ноября 2021 г.
- Авторы: Popov Ilya V., Kushnir Timofei S., Tchougréeff Andrei L.
- Журнал: Journal of Computational Chemistry
- Том: 42
- Номер: 32
- Год издания: 2021
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 2352
- Последняя страница: 2368
- DOI: 10.1002/jcc.26766
- Аннотация: We present a software package GOGREENGO—an overlay aimed to model local pertur-bations of periodic systems due to either chemisorption or point defects. The elec-tronic structure of an ideal crystal is obtained by worldwide-distributed standardquantum physics/chemistry codes, and then processed by various tools performingprojection to atomic orbital basis sets. Starting from this, the perturbation isaddressed by GOGREENG O with use of the Green's functions formalism, which allowsevaluating its effect on the electronic structure, density matrix, and energy of thesystem. In the present contribution, the main accent is made on processes of chemi-cal nature, such as chemisorption or doping. We address a general theory and itscomputational implementation supported by a series of test calculations of the elec-tronic structure perturbations for benchmark model solids: simple, face-centered, andbody-centered cubium systems. In addition, more realistic problems of local perturba-tions in graphene lattice, such as lattice substitution, vacancy, and “on-top” chemi-sorption, are considered.
- Добавил в систему: Чугреев Андрей Львович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 2. | Полный текст | JCC26766.pdf | 3,1 МБ | 18 ноября 2021 [Tchougreeff] |