The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln0/−/+ (n = 1–5)

2020 ◽  
Vol 24 ◽  
pp. 100914 ◽  
Author(s):  
Limei Wen ◽  
Guoliang Li ◽  
Li-Ming Yang ◽  
Hui Pan ◽  
Eric Ganz
Keyword(s):  
Electronic Properties ◽  
Binary Alloy ◽  
Chemical Bonding ◽  
Aluminum Clusters

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.

Two-dimensional stoichiometric boron carbides with unexpected chemical bonding and promising electronic properties

2018 ◽  
Vol 6 (7) ◽  
pp. 1651-1658 ◽  
Author(s):  
Dong Fan ◽  
Shaohua Lu ◽  
Yundong Guo ◽  
Xiaojun Hu
Keyword(s):  
Transition Temperature ◽  
Electronic Properties ◽  
Young’S Modulus ◽  
Chemical Bonding ◽  
Superconducting Transition Temperature ◽  
Young's Modulus ◽  
Two Dimensional ◽  
Superconducting Transition ◽  
Pyramidal Geometry ◽  
Bonding Patterns

We identify two B–C bonding patterns: pyramidal-geometry tetra-coordinated and hexa-coordinated sp2carbon moiety; B4C3has an ultrahigh Young's modulus that can even outperform graphene; the B2C sheet is metallic with a relatively high superconducting transition temperature (Tc≈ 21.20 K).

Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

2015 ◽  
Vol 17 (25) ◽  
pp. 16545-16552 ◽  
Author(s):  
Yu-Tsung Lin ◽  
Hsien-Ching Chung ◽  
Po-Hua Yang ◽  
Shih-Yang Lin ◽  
Ming-Fa Lin
Keyword(s):  
Electronic Properties ◽  
Chemical Bonding ◽  
Graphene Nanoribbons ◽  
First Principle ◽  
First Principle Calculations ◽  
Armchair Graphene Nanoribbons ◽  
Geometric And Electronic Properties ◽  
Armchair Graphene

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations.

scholarly journals Chemical bonding and electronic properties of SeS2-treated GaAs(100)

1999 ◽  
Vol 85 (2) ◽  
pp. 969-977 ◽  
Author(s):  
Jingxi Sun ◽  
Dong Ju Seo ◽  
W. L. O’Brien ◽  
F. J. Himpsel ◽  
A. B. Ellis ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Chemical Bonding

Chemical bonding and electronic properties in antimony chalcogenides

1990 ◽  
Vol 87 (2) ◽  
pp. 366-377 ◽  
Author(s):  
J. Olivier-Fourcade ◽  
A. Ibanez ◽  
J.C. Jumas ◽  
M. Maurin ◽  
I. Lefebvre ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Chemical Bonding ◽  
Antimony Chalcogenides

Geometries, stabilities and electronic properties of bimetallic AlnPdm (n = 1–10, m = 1,2) clusters

2018 ◽  
Vol 32 (07) ◽  
pp. 1850073
Author(s):  
Ya-Fen Li ◽  
Fu-Qiang Zhang ◽  
Fang-Qin Ren ◽  
Wen-Jin Ma
Keyword(s):  
Electronic Properties ◽  
Three Dimensional ◽  
Dft Method ◽  
Electron Cloud ◽  
Nonlinear Optical Effect ◽  
Aluminum Clusters ◽  
Surface Sites ◽  
Orbital Hybridization ◽  
Peripheral Position ◽  
Pd Clusters

The geometries, stabilities and electronic properties of Al[Formula: see text]Pd[Formula: see text] (n = 1–10, m = 1, 2) have been systematically investigated by using the DFT method at B3PW91/GENECP level. The optimized results indicate that the lowest-energy structures of Al[Formula: see text]Pd clusters prefer to form three-dimensional (3D) structures and the Pd atom occupies a peripheral position of Al[Formula: see text]Pd clusters. The most stable Al[Formula: see text]Pd2 clusters can be obtained by adding one Al atom to the most stable structure of Al[Formula: see text]Pd2 clusters except for n = 7 and 10. The two Pd atoms are found to occupy the exclusive surface sites. The analysis of stabilities reveals that Al3Pd[Formula: see text] and Al7Pd[Formula: see text] clusters are more stable than their neighbors. The doping of Pd atoms enhances the stabilities of aluminum clusters. The charges always transfer from Al atoms to Pd atoms in Al[Formula: see text]Pd[Formula: see text] clusters. There exists strong spd orbital hybridization between Pd and Al. The results of polarizability imply that the nucleus and electron cloud of these clusters are easily affected by the external field and the nonlinear optical effect of Al[Formula: see text]Pd and Al[Formula: see text]Pd2 clusters is enhanced with the increase of cluster size.

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