scholarly journals The first-principle study on the stability of trans-HCOH in various solvents

2017 ◽  
Vol 853 ◽  
pp. 012031 ◽  
Author(s):  
Rizka Nur Fadilla ◽  
Nufida Dwi Aisyah ◽  
Hermawan K Dipojono ◽  
Febdian Rusydi
Keyword(s):  
First Principle ◽  
The Stability

scholarly journals Strain-Tuned Nodal Ring in Two-Dimensional Zn3C6S6 Monolayers

2020 ◽  
Vol 2020 ◽  
pp. 1-6
Author(s):  
Jia-Qi Zong ◽  
Wei-Xiao Ji ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Compressive Strain ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Potential Applications ◽  
Electron Orbit ◽  
Density Map ◽  
The Stability ◽  
Partial Charge Density ◽  
Ring Material

The nodal ring material has recently attracted wide attention due to its singular properties and potential applications in spintronics. Here, two-dimensional Zn3C6S6 is calculated and discussed by using first-principle calculations. We found that two-dimensional Zn3C6S6 can generate a nodal ring at 10% compressive strain, and the existence of the ring is proved by a partial charge density map. And as the compressive strain increases, the nodal ring does not disappear. At the same time, the stability of the electron-orbit coupling to the nodal ring is applied. Our findings indicate that the two-dimensional Zn3C6S6 is promising in new electronic and spintronic applications.

First-Principle Studies on the Stability of AlN(0001)/NbB2(0001) Interface

2014 ◽  
Vol 1052 ◽  
pp. 18-23
Author(s):  
Hui Zhao ◽  
Kai Yuan Liu ◽  
Qian Han
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Stable Configuration ◽  
Stable Model ◽  
First Principle ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
The Stability

The stability behaviour of AlN(0001)/NbB2(0001) interface was calculated by first-principle total-energy density functional theory. The calculation indicated that the stable NbB2(0001) surface is B terminated. We joined the AlN(0001) slab and the NbB2(0001) slab with different terminations together to construct all possible AlN(0001)/NbB2(0001) interface models, and calculated their interface energies to confirm the relatively stable model. We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB2(0001) is the most stable configuration.

First-Principle Calculation for a Novel Hydrogen Storage Material Mg2Ni and its Substitutes

2013 ◽  
Vol 781-784 ◽  
pp. 19-23 ◽  
Author(s):  
Ying Liu ◽  
Ling Peng Meng ◽  
Shi Jun Zheng ◽  
Shao Wen Zhang
Keyword(s):  
Hydrogen Storage ◽  
Hydrogenation Reaction ◽  
First Principle ◽  
Practical Application ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Pseudopotential Theory ◽  
The Stability

A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1(M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is-65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

ELECTRONIC STRUCTURES OF HEAVY-METAL CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 335-340
Author(s):  
Y. ISHII ◽  
N. WATARI ◽  
S. OHNISHI
Keyword(s):  
Shell Model ◽  
Electronic Structures ◽  
Density Functional ◽  
Local Density ◽  
Model Description ◽  
First Principle ◽  
Electronic Shell ◽  
Hexagonal Close Packed ◽  
The Stability ◽  
Doubly Charged

The electronic structures of small Hg and Pb clusters are studied by the first-principle calculations within the local density-functional approximation. It is found that the stable structure of Hg19 cluster is not polyicosahedral but hexagonal close-packed although the bonding nature is still atom-like with no significant sp-hybridization. The stability of a doubly charged Pb cluster is discussed in connection with the electronic shell-model description. We conclude that the stability of Pb clusters is determined by complicated correlation between the atomic and electronic structures, and the electronic shell model cannot be applied straightforwardly.

First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties

2020 ◽  
pp. 1-15
Author(s):  
Nabil Al-Zaqri ◽  
T. Pooventhiran ◽  
Ali Alsalme ◽  
D. Jagadeeswara Rao ◽  
Siriki Srinivasa Rao ◽  
...  
Keyword(s):  
First Principle ◽  
The Stability

scholarly journals STATE-SPACE GEOMETRY, NONEXTREMAL BLACK HOLES AND KALUZA–KLEIN MONOPOLES

2012 ◽  
Vol 27 (16) ◽  
pp. 1250095 ◽  
Author(s):  
STEFANO BELLUCCI ◽  
BHUPENDRA NATH TIWARI
Keyword(s):  
Black Holes ◽  
String Theory ◽  
State Space ◽  
First Principle ◽  
Black Brane ◽  
Statistical Nature ◽  
Metric Tensor ◽  
Space State ◽  
The Stability ◽  
Kaluza Klein

We examine the statistical nature of the charged anticharged nonextremal black holes in string theory. From the perspective of the intrinsic Riemannian geometry, the first principle of the statistical mechanics shows that the stability properties of general nonextremal nonlarge charged black brane solutions are divulged from the positivity of the corresponding principle minors of the space-state metric tensor. Under the addition of the Kaluza–Klein monopoles, a novel aspect of the Gaussian fluctuations demonstrates that the canonical fluctuations can be ascertained without any approximation. We offer the state-space geometric implication for the most general nonextremal black brane configurations in string theory.

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