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.

Can boron form coordination complexes with diffuse electrons? Evidence for linked solvated electron precursors

2022 ◽  
Author(s):  
Zachary Jordan ◽  
Shahriar N. Khan ◽  
Benjamin A. Jackson ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Molecular System ◽  
Hydrocarbon Chain ◽  
Solvated Electron ◽  
Excitation Energies ◽  
Functional Theory ◽  
Boron Complexes ◽  
The Stability ◽  
First Time

Abstract Density functional theory and ab initio multi-reference calculations are performed to examine the stability and electronic structure of boron complexes that host diffuse electrons in their periphery. Such complexes (solvated electron precursors or SEPs) have been experimentally identified and studied theoretically for several s- and d-block metals. For the first time, we demonstrate that a p-block metalloid element can form a stable SEP when appropriate ligands are chosen. We show that three ammonia and one methyl ligands can displace two of the three boron valence electrons to a peripheral 1s-type orbital. The shell model for these outer electrons is identical to previous SEP systems (1s, 1p, 1d, 2s). Further, we preformed the first examination of a molecular system consisting of two SEPs bridged by a hydrocarbon chain. The electronic structure of these dimers is very similar to that of traditional diatomic molecules forming bonding and anti-bonding σ and π orbitals. Their ground state electronic structure resembles that of two He atoms, and our results indicate that the excitation energies are nearly independent of the chain length for four carbon atoms or longer. These findings pave the way for the development of novel materials similar to expanded metals and electrides.

scholarly journals Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid

Surface ◽  
2021 ◽  
Vol 13(28) ◽  
pp. 84-93
Author(s):  
M. I. Terebinska ◽  
O. I. Tkachuk ◽  
A. M. Datsyuk ◽  
O. V. Filonenko ◽  
V. V. Lobanov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Distribution ◽  
Electronic Structures ◽  
Density Functional ◽  
Spiral Structure ◽  
Energy Gap ◽  
Conductive Polymer ◽  
Functional Theory ◽  
Method Of Density Functional

By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

Stability and Electronic Structures of Mg2Pb (100), (110) and (111) Surfaces

2015 ◽  
Vol 817 ◽  
pp. 690-697
Author(s):  
Yong Hua Duan ◽  
Yong Sun ◽  
Ming Jun Peng
Keyword(s):  
Density Functional Theory ◽  
Surface Energy ◽  
Density Of States ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Charge Density Difference ◽  
The Stability

The stability and electronic properties of Mg2Pb (100), (110) and (111) surfaces were investigated by using the first-principles density functional theory (DFT) method. The calculated results showed that the orders of relaxation and surface energy are |∆d15(111)| < |∆d15(110)| < |∆d15(100)| andEsurf(100) >Esurf(110) >Esurf(111), respectively, indicating that Mg2Pb (111) surface is the most stable among these three low index surfaces. The Density of states (DOS) of Mg2Pb surfaces are mainly dominated by Pb-6, Mg-3s, and 2porbitals in the band ranging from-5 eV to Fermi level. It can be further obtained from results of the DOS and the charge density difference that Mg2Pb (111) surface is more stable than Mg2Pb (100) and (110) surfaces. The Mg2Pb (111) surface is the thermodynamically most favorable over all of the range of.

Structural Stability and Mechanical Properties of Ni Nanowires under Different Orientation and Size

2011 ◽  
Vol 295-297 ◽  
pp. 569-573
Author(s):  
Li Wang ◽  
Jian Hong Gong ◽  
Jun Gao
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Adhesion Energy ◽  
Stacking Sequence ◽  
Functional Theory ◽  
Interfacial Electronic Structure ◽  
Bonding Interaction

We employ density functional theory to investigate TiAl3/Al interfaces with the orientation of (001) [100]Al//(001)[100]TiAl3 by electronic structures, relaxed atomic geometries and adhesions. The preferable interfacial atomic structure is that wherein Al atoms continue on the natural stacking sequence of bulk TiAl3. Two types of TiAl3 (001) slabs, Ti-centered, all Al atoms, are adopted to compare interfacial energy, interfacial electronic structure. The calculated adhesion energies Wadof the two types of interface are very close, and are quantitatively in agreement with other calculated results of Al on the carbide and nitride, but much lower than the (111)Al[1 0]Al//(0001)TiB2[11 0]TiB2 adhesion energy. We have thoroughly characterized the electronic structure and determined that the metallic Al-3p and Ti-3d bonding constitute the primary interfacial bonding interaction.

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