Substituent Effect On Structure, Stability, and Electronic Properties of the Novel Bicyclic Silylenes at DFT

Silicon ◽  
2021 ◽  
Author(s):  
Nastaran Abedini ◽  
Mohamad Zaman Kassaee
Keyword(s):  
Electronic Properties ◽  
Substituent Effect ◽  
Structure Stability ◽  
The Novel

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study

2018 ◽  
Vol 93 ◽  
pp. 329-337 ◽  
Author(s):  
Xingzhi Pang ◽  
Wenchao Yang ◽  
Jianbing Yang ◽  
Mingjun Pang ◽  
Yongzhong Zhan
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Structure Stability ◽  
First Principles Study

Tunable electronic properties of the novel g-ZnO/1T-TiS2 vdW heterostructure by electric field and strain: crossovers in bandgap and band alignment types

2020 ◽  
Vol 22 (14) ◽  
pp. 7412-7420 ◽  
Author(s):  
Kourosh Rahimi
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Band Alignment ◽  
The Novel ◽  
Biaxial Strain ◽  
Tunable Bandgap ◽  
Vdw Heterostructure

The promising g-ZnO/1T-TiS2 vdW heterostructure with tunable bandgap and band alignment type under biaxial strain and electric field was proposed.

Structure and electronic properties of the novel semiconductor alloy Cd1−xCuxTe

1999 ◽  
Vol 17 (4) ◽  
pp. 1958-1962 ◽  
Author(s):  
S. López-López ◽  
G. Torres-Delgado ◽  
S. Jiménez-Sandoval ◽  
O. Jiménez-Sandoval ◽  
R. Castanedo-Pérez ◽  
...  
Keyword(s):  
Electronic Properties ◽  
The Novel ◽  
Semiconductor Alloy

Structure, stability and electronic properties of TiO2 nanostructures

2005 ◽  
Vol 242 (7) ◽  
pp. 1361-1370 ◽  
Author(s):  
Andrey N. Enyashin ◽  
Gotthard Seifert
Keyword(s):  
Electronic Properties ◽  
Structure Stability ◽  
Tio2 Nanostructures

Structure, stability and electronic properties of TiO2 nanostructures

2005 ◽  
Vol 242 (7) ◽  
pp. 1357-1357 ◽  
Author(s):  
Andrey N. Enyashin ◽  
Gotthard Seifert
Keyword(s):  
Electronic Properties ◽  
Structure Stability ◽  
Tio2 Nanostructures
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