First-Principles Theory of Cation and Intercalation Ordering in LixCoO2

1997 ◽  
Vol 496 ◽  
Author(s):  
C. Wolverton ◽  
Alex Zunger
Keyword(s):  
Total Energy ◽  
Ground State ◽  
First Principles ◽  
Low Energy ◽  
Intercalation Reaction ◽  
Vacancy Ordering ◽  
Li Batteries ◽  
Energy Theory ◽  
Ground State Structures ◽  
Battery Material

ABSTRACTSeveral types of cation- and vacancy-ordering exist in the LixCoO2 battery material. The ordering patterns are of interest due to the fact that they can control the voltage in rechargeable Li batteries. We present a first-principles total energy theory which can predict both cation-and vacancy-ordering patterns at both zero and finite temperatures. Also, by calculating the energetics of the Li intercalation reaction, this theory can provide first-principles predictions of battery voltages of Lix;CoO2/Li cells. Our calculations allow us to search the entire configurational space to predict the lowest-energy ground state structures, search for large voltage cathodes, explore metastable low-energy states, and extend our calculations to finite temperatures, thereby searching for order-disorder transitions and states of partial disorder.

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.

STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (15) ◽  
pp. 1362007
Author(s):  
JUN LIU ◽  
SHENG-BIAO TAN ◽  
HUI-NING DONG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Lower Energy ◽  
Magnetic Moments ◽  
Molecular Orbitals ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Ground State Structures ◽  
Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

Discovery of new ground state structures for Li4Mn2O5 and V2O5 from first principles

2019 ◽  
Vol 159 ◽  
pp. 454-459 ◽  
Author(s):  
Arihant Bhandari ◽  
Puneet Jindal ◽  
Jishnu Bhattacharya
Keyword(s):  
Ground State ◽  
First Principles ◽  
Ground State Structures

scholarly journals Novel ultra-hard hexacarbon allotropes from first principles

2022 ◽  
Author(s):  
Samir F. Matar ◽  
Vladimir L. Solozhenko
Keyword(s):  
Elastic Constants ◽  
Vickers Hardness ◽  
Ground State ◽  
First Principles ◽  
Geometry Optimization ◽  
Band Gaps ◽  
Electronic Band ◽  
Carbon Allotropes ◽  
Ground State Structures ◽  
Electronic Band Structures

Novel ultra-hard hexacarbon C6 allotropes are proposed based on crystal chemistry rationale and geometry optimization onto ground state structures. Similar to diamond, the orthorhombic, tetragonal and trigonal C6 are cohesive networks of C4 tetrahedra illustrated by charge density projections exhibiting sp3-like carbon hybridization. All three allotropes are identified as mechanically (elastic constants) and dynamically (phonons) stable. The electronic band structures are characteristic of insulators with large band gaps of 4 to 5 eV, like diamond. From three different models evaluating Vickers hardness HV, all new carbon allotropes are identified as ultra-hard.

scholarly journals First-Principles Study on Stability and Magnetism ofNimAln(m=1–3,n=1–9) Clusters

2013 ◽  
Vol 2013 ◽  
pp. 1-9
Author(s):  
Xiao Zhang ◽  
Bao-Xing Li ◽  
Zhi-wei Ma ◽  
Jiao-jiao Gu
Keyword(s):  
Ground State ◽  
First Principles ◽  
Population Analysis ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
The Other ◽  
Mulliken Population Analysis ◽  
Mixed Species ◽  
Mulliken Population ◽  
Ground State Structures

The investigation on the structures, stabilities, and magnetism ofNimAln(m=1–3,n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from four atoms. All the ground-state structures for the Ni-Al clusters are different from those of the corresponding pure Al clusters with the same number of atoms except for three atoms. The Mulliken population analysis shows that some charges transfer from the Al atoms to the Ni atoms.NiAln(n = odd number) cations, Ni2Al6neutral, Ni2Al1and Ni3Al cations and anions, and Ni3Al5anion have the magnetic moments of 2 μB. The magnetic moments of NiAl4and NiAl6cluster neutrals and cations are 2 μBand 3 μB, respectively. All the other cluster neutrals and ions do not have any nontrivial magnetic moments. The 3d electrons in Ni atoms are mainly responsible for the magnetism of the mixed Ni-Al clusters.

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