The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study

2005 ◽  
Vol 26 (9) ◽  
pp. 871-878 ◽  
Author(s):  
Gui-Chang Wang ◽  
Jun Li ◽  
Xiu-Fang Xu ◽  
Rui-Fang Li ◽  
Junji Nakamura
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Adsorption Energies ◽  
The Relationship

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped

scholarly journals Ionicity and birefringence of α-LiNH4SO4crystals: ab initio DFT study, X-ray spectroscopy measurements

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 6889-6901 ◽  
Author(s):  
M. Ya. Rudysh ◽  
M. G. Brik ◽  
O. Y. Khyzhun ◽  
A. O. Fedorchuk ◽  
I. V. Kityk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
Dft Study ◽  
X Ray ◽  
Complex Approach ◽  
Ab Initio Dft

The structural, electronic properties and ionicity of the α-LiNH4SO4dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.

scholarly journals Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Boron Nitride ◽  
Physical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Defect Size ◽  
Functional Study ◽  
Density Functional Study ◽  
The Relationship

Hexagonal boron nitride (h-BN) atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles density-functional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

Band engineering of two-dimensional Ruddlesden–Popper perovskites for solar utilization: the relationship between chemical components and electronic properties

2019 ◽  
Vol 7 (18) ◽  
pp. 11530-11536 ◽  
Author(s):  
An Chen ◽  
Xu Zhang ◽  
Zihe Zhang ◽  
Sai Yao ◽  
Zhen Zhou
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Chemical Components ◽  
Two Dimensional ◽  
Band Engineering ◽  
Designed Materials ◽  
The Relationship

We changed the chemical components of RP all-inorganic perovskites, investigated the relationship between chemical components and electronic properties by means of first-principles computations and discussed the potential of designed materials in solar utilization.

Controlling the electronic properties of zigzag graphene nanoribbon using amino acids and oxygen molecule-A first principles DFT study

2019 ◽  
Vol 494 ◽  
pp. 627-634 ◽  
Author(s):  
Janani Kumar ◽  
Hariharan Rajalakshmi Mohanraj ◽  
Preferencial Kala Christian ◽  
John Thiruvadigal David
Keyword(s):  
Amino Acids ◽  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbon ◽  
Oxygen Molecule ◽  
Dft Study

Geometric structures and electronic properties of the Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound family: a systematic DFT study

2018 ◽  
Vol 6 (48) ◽  
pp. 13241-13249 ◽  
Author(s):  
Xiaoyu Ma ◽  
Dahu Chang ◽  
Chunxiang Zhao ◽  
Rui Li ◽  
Xiaoyu Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ternary Compound ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Dft Study ◽  
Geometric Structures ◽  
Functional Theory

The geometric structure and electronic properties of Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound have been studied by means of first-principles density functional theory.

Effects of Oxygen Adsorption on Work Functions of Mo(110) Surface and Substrate

2010 ◽  
Vol 154-155 ◽  
pp. 832-839 ◽  
Author(s):  
Xu Huang ◽  
Zhen Zhen Weng ◽  
Gui Gui Xu ◽  
Zhi Gao Chen ◽  
Zhi Gao Huang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Functional Theory ◽  
Oxygen Coverage ◽  
Probable Site ◽  
Density Surface ◽  
Work Functions ◽  
Adsorption Energies ◽  
The Relationship

Effects of oxygen atom adsorption on work functions of Mo(110) surface and substrate are investigated using first-principles methods based on density functional theory. The calculated results reveal that there exist a most probable site (named f1 site) in the surface oxygen adsorption on Mo(110) surface. Moreover, it is found that work functions of oxygen-adsorbed Mo(110) increase with increasing oxygen coverage, while the adsorption energies of oxygen decrease with increasing oxygen coverage. For a given oxygen coverage such as 0.333ML with surface f1 site, the work functions are insensitive to the distribution of oxygen atoms. In the meantime, the relationship among charge density, surface dipole density and the work function are discussed.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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