Theoretical Study of the Atomic and Electronic Structures of Grain Boundaries in Semiconductors

1994 ◽  
Vol 37-38 ◽  
pp. 55-66 ◽  
Author(s):  
Masanori Kohyama ◽  
Ryoichi Yamamoto
Keyword(s):  
Grain Boundaries ◽  
Electronic Structures ◽  
Theoretical Study

scholarly journals An MO-Theoretical Study of the Electronic Structures of Formyloxyl and Acetoxyl Radicals

1977 ◽  
Vol 50 (5) ◽  
pp. 1339-1340 ◽  
Author(s):  
Osamu Kikuchi ◽  
Kayoko Utsumi ◽  
Keizo Suzuki
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

Theoretical study on dinitrogen complexes. Relation between facility of protonation and difference of electronic structures of d6 and d8 complexes

1984 ◽  
Vol 62 (7) ◽  
pp. 1329-1332 ◽  
Author(s):  
Kenzi Hori ◽  
Tokio Yamabe
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Nitrogen Molecule ◽  
Dinitrogen Complexes

Electronic structures of different d configurations have been studied in relation to the facility of protonation to dinitrogen ligand in Cr(0) and Co(I) complexes. The d6 Cr complex has much better MO's for protonation than the d8 Co complex. This difference largely affects the protonation energies and the reduction of nitrogen molecule in these complexes.

Theoretical Study of Electronic Structures of [Peroxoporphinato]manganate [Mn(P)(O2)]−Anion

2006 ◽  
Vol 79 (8) ◽  
pp. 1201-1210 ◽  
Author(s):  
Yasunori Yoshioka ◽  
Hideaki Sano ◽  
Masaki Mitani
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

A theoretical study of the local electronic structures of SiC polytypes

1997 ◽  
Vol 9 (1) ◽  
pp. 165-175 ◽  
Author(s):  
G Cubiotti ◽  
Yu N Kucherenko ◽  
V N Antonov
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

Theoretical study of atomic and electronic structures of atomic wires on an H-terminated Si(100)2×1 surface

1996 ◽  
Vol 54 (24) ◽  
pp. R17308-R17311 ◽  
Author(s):  
Satoshi Watanabe ◽  
Yoshimasa A. Ono ◽  
Tomihiro Hashizume ◽  
Yasuo Wada
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Atomic Wires

A theoretical study of wrinkle propagation in graphene with flower-like grain boundaries

2021 ◽  
Author(s):  
Zihui Zhao ◽  
Yafei Wang ◽  
Changguo Wang
Keyword(s):  
Grain Boundaries ◽  
Theoretical Study ◽  
Atomistic Simulations ◽  
Dynamic Surface ◽  
Surface Wrinkle

This study investigated dynamic surface wrinkle propagation across a series of flower-like rotational grain boundaries (GBs) in graphene using theoretical solutions and atomistic simulations. It was found that there was...

Theoretical Study of Geometries and Electronic Structures of Solid Oxygen under High Pressures

1999 ◽  
Vol 68 (8) ◽  
pp. 2692-2696 ◽  
Author(s):  
Kazunari Kususe ◽  
Yuzo Hori ◽  
Shugo Suzuki ◽  
Kenji Nakao
Keyword(s):  
Electronic Structures ◽  
High Pressures ◽  
Theoretical Study ◽  
Solid Oxygen
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