Exploration of M(100)-2×1 (M=Si, Ge) surface termination through hydrogen passivation using ethane and ammonia-borane derivatives: A theoretical approach.
Bonding evaluation
DFT
Dehydrogenation
M(100)-2×1(M=Si, Ge) surface
Surface termination
Journal
Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237
Informations de publication
Date de publication:
03 2019
03 2019
Historique:
received:
13
08
2018
revised:
13
10
2018
accepted:
01
11
2018
pubmed:
24
11
2018
medline:
15
2
2020
entrez:
24
11
2018
Statut:
ppublish
Résumé
Termination process of Si(100)-2 × 1 as well as Ge(100)-2 × 1 reconstructed surfaces have been explored comprehensively through the dehydrogenation of ethane and ammonia-borane and their several analogues by employing density functional theory (DFT). From our study, it is evident that the termination of Si-surface via the dehydrogenation of aforementioned ethane and NH
Identifiants
pubmed: 30468882
pii: S1093-3263(18)30604-1
doi: 10.1016/j.jmgm.2018.11.002
pii:
doi:
Substances chimiques
Ammonia
7664-41-7
Hydrogen
7YNJ3PO35Z
Ethane
L99N5N533T
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
11-21Informations de copyright
Copyright © 2018 Elsevier Inc. All rights reserved.