Structure and stability of silicon nanoclusters passivated by hydrogen and oxygen: Evolutionary algorithm and first- principles study

V. S. Baturin, S. V. Lepeshkin, N. L. Matsko, Yu A. Uspenskii

Результат исследований: Вклад в журналСтатья конференциирецензирование

2 Цитирования (Scopus)

Аннотация

We investigate the structural and thermodynamical properties of small silicon clusters. Using the graph theory applied to previously obtained structures of Si10H2m clusters we trace the connection between geometry and passivation degree. The existing data on these clusters and structures of Si10O4n clusters obtained here using evolutionary calculations allowed to analyze the features of Si10H2m clusters in hydrogen atmosphere and Si10O4n clusters in oxygen atmosphere. We have shown the basic differences between structures and thermodynamical properties of silicon clusters, passivated by hydrogen and silicon oxide clusters.

Язык оригиналаАнглийский
Номер статьи012037
ЖурналJournal of Physics: Conference Series
Том681
Номер выпуска1
DOI
СостояниеОпубликовано - 3 февр. 2016
Опубликовано для внешнего пользованияДа
СобытиеInternational Conference on Computer Simulation in Physics and Beyond 2015, CSP 2015 - Moscow, Российская Федерация
Продолжительность: 6 сент. 201510 сент. 2015

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