scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF AL NANOWIRES: AN AB INITIO PSEUDOPOTENTIAL STUDY

2002 ◽  
Vol 01 (02) ◽  
pp. 159-169 ◽  
Author(s):  
JIN-CHENG ZHENG ◽  
HUI-QIONG WANG ◽  
A. T. S. WEE ◽  
C. H. A. HUAN
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Critical Role ◽  
Structural Phase ◽  
Density Functionals ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Low Dimensional ◽  
The Relationship

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles of 140° and 60°. The evolution of electronic structures of the Al chain as a function of structural phase transition has been investigated. The relationship between electronic structure and geometric stability is also discussed. The 2p bands in the Al nanowire are shown to play a critical role in its stability. The effects of density functionals (GGA and LDA) on cohesive energy and bond length of Al nanostructures (dimer, chains, and monolayers) are also examined. The link between low dimensional 0D structure (dimer) to high dimensional 3D bulk Al is estimated. An example of optimized tip-suspended finite atomic chain is presented to bridge the gap between hypothetical infinite chains and experimental finite chains.

scholarly journals The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te)

2015 ◽  
Vol 17 (29) ◽  
pp. 19039-19044 ◽  
Author(s):  
Zeyuan Ni ◽  
Emi Minamitani ◽  
Yasunobu Ando ◽  
Satoshi Watanabe
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Density Functional ◽  
Free Standing ◽  
Functional Theory ◽  
The Stability ◽  
First Time

For the first time by using the ab initio density functional theory, the stability and electronic structures of germanene on monolayer GaS, GaSe, GaTe and InSe have been investigated.

scholarly journals The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide

2018 ◽  
Vol 6 (24) ◽  
pp. 11362-11369 ◽  
Author(s):  
Joseph M. Flitcroft ◽  
Marco Molinari ◽  
Nicholas A. Brincat ◽  
Nicholas R. Williams ◽  
Mark T. Storr ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Uranium Oxide ◽  
Critical Role ◽  
Defect Clusters ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Considerable Work

Despite considerable work applying ab initio techniques to model the role of defects on mechanical, structural and electronic properties of oxides, there has been little on the role of trapped hydrogen, despite it being virtually always present.

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Experimental Approach ◽  
Molecular Organization ◽  
Self Assembled Monolayers ◽  
Density Functionals ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.

scholarly journals Electronic Structure Calculations of A2Ti2O7(A = Dy, Ho, and Y)

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
H. Y. Xiao
Keyword(s):  
Electronic Structure ◽  
Strong Interaction ◽  
Electronic Structures ◽  
Coulomb Repulsion ◽  
Electronic Structure Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Structure Calculations ◽  
Irradiation Resistance

Ab initiocalculations have been performed on titanate pyrochlores A2Ti2O7(A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) +Uformalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effectiveUvalues on the structural and electronic properties of A2Ti2O7(A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7and Ho2Ti2O7exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of〈Dy–O〉and〈Ho–O〉bonds and decrease their irradiation resistance.

Ab-Initio Study of Structural and Electronic Properties of ZnxTey (x + y = 2 to 5) Nanoclusters

2020 ◽  
Vol 12 (7) ◽  
pp. 930-938
Author(s):  
D. K. Pandey ◽  
P. S. Yadav
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Quantum Confinement Effect ◽  
Zero Point ◽  
Stable Structure ◽  
Ab Initio Study ◽  
Point Energy ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Homo Lumo

An ab initio study has been performed for the stability, structural and electronic properties of forty-four ZnxTey (x + y = p = 2 to 5) nanoclusters by employing B3LYP-DFT/LANL2DZ method. The zero-point energy correction is also considered in this study. For a particular configuration, the nanoclusters containing a large number of Te atoms are found the most stable structure in comparison with the other nanoclusters. The most stable nanoclusters have either linear or planer structures and, only Zn4Te configuration has no stable structure as the structures of this configuration have at least one imaginary vibrational frequency. The HOMO–LUMO gap of the most stable structure shows a zigzag variation with the increase in the number of atoms in the nanocluster. The observed enhancement trend of the HOMO–LUMO gap with a decrease in the size of the nanocluster confirms to the quantum-confinement effect. The ionization potential (IP) shows decreasing behavior with an increase in the number of atoms in nanoclusters and the variation of electron affinity (EA) with nanocluster size shows zig-zag behavior.

The Electronic Transfer and the Formation of Cationic Intercalation Compounds

1988 ◽  
Vol 135 ◽  
Author(s):  
J. Rouxel
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
Band Structure ◽  
Chemical Reactivity ◽  
Intercalation Compounds ◽  
Host Material ◽  
Electronic Transfer ◽  
Low Dimensional ◽  
The Relationship ◽  
Redox Centers

AbstractLow-dimensional solids are known to be among the best host structures to practice intercalation chemistry. Besides geometrical aspects which play an important role but are now quite well understood, this paper emphasizes the relationship between chemical reactivity and the electronic structure of the host. A special attention is paid to the nature of redox centers involved in the intercalation process and to the connection between the phase diagram and the band structure of the host material.

First-principle investigation of electronic structure and mechanical properties of AlMgB14

2009 ◽  
Vol 1224 ◽  
Author(s):  
Liwen F Wan ◽  
Scott P Beckman
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Density Of States ◽  
Fermi Energy ◽  
First Principle ◽  
Metal Atoms ◽  
Structural And Electronic Properties ◽  
The Impact ◽  
Atomic And Electronic Structure

AbstractThe structural and electronic properties of AlMgB14 are investigated using ab initio methods. The impact of vacancies and electron doping on the crystal’s atomic and electronic structure is investigated. It is found that removing metal atoms does not influence the density of states, except for changes to the Fermi energy. The density of states of the off-stoichiometric Al0.75Mg0.75B14 crystal and the AlMgB14 crystal with five electrons removed are nearly identical. The removal of six electrons results in an 11% contraction in the crystal’s volume. This is associate with the removal of electrons from the B atoms’ 2p-states.

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