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

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

scholarly journals Structure Stability and Electronic Properties of C56X10(X=F, Cl, Br, I)

2010 ◽  
Vol 26 (02) ◽  
pp. 461-465
Author(s):  
CAO Qing-Song ◽  
◽  
DENG Kai-Ming
Keyword(s):  
Electronic Properties ◽  
Structure Stability

scholarly journals Structure, stability, and electronic properties of singly and doubly transition metal doped boron clusters B14M

2019 ◽  
Vol 128 (1B) ◽  
pp. 49
Author(s):  
My-phuong Pham-ho ◽  
My-Phuong Pham-Ho ◽  
Tam Minh Nguyen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Binding Energies ◽  
Structure Stability ◽  
Density Of State ◽  
Boron Clusters ◽  
Double Ring ◽  
Equilibrium Structures ◽  
Energy Equilibrium ◽  
Metal Doped

<p>An examination of the first-row transition metal doped boron clusters, B<sub>14</sub>M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B<sub>14</sub> to endohedrally doped double ring tubular when M goes from Sc to Cu. The B<sub>14</sub>Ti and B<sub>14</sub>Fe turn out to be remarkable species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state (DOS).</p><p> </p>

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