Spin–Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study

2016 ◽  
Vol 120 (38) ◽  
pp. 7496-7502 ◽  
Author(s):  
Jiwon Moon ◽  
Joonghan Kim
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Molecular Properties ◽  
Spin Orbit ◽  
Ab Initio Study ◽  
Functional Theory

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF BRIDGED BITHIOPHENE S-OXIDES (BTO) WITH S, S=O, O, SiH2 and BH2 BRIDGE: SEMI-EMPIRICAL AND AB INITIO STUDY

2010 ◽  
Vol 18 (18) ◽  
pp. 1-10
Author(s):  
Banjo Semire ◽  
Isaiah Ajibade Adejoro ◽  
Olusegun Ayobami Odunola
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study ◽  
Empirical Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical ◽  
Good Agreement

In this paper, we theoretically studied the geometries, stabilities, electronic and thermodynamic properties of bridged bithiophene S-oxide (BTO-X) derivates (with X = BH2, SiH2, S, S=O, and O) by using semi-empirical methods, ab-initio, and Density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with that of B3LYP/6-31G(d). The bandgap calculated by B3LYP/6-31G(d) ranged from 3.94eV (BTO-O)-3.16eV (BTO-BH2). The absorption λmax calculated suing B3LYP/6-31G(d) shifted to longer wavelength with X=BH2, SiH2, and S=O due to enhancement of π-conjugated system whereas, BTO-S and BTO-O shifted to shorter wavelengths as compared to dimmer thiophene S-oxide (2TO).

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study

2020 ◽  
Vol 22 (33) ◽  
pp. 18423-18434
Author(s):  
Malladi Srikanth ◽  
Mailde S. Ozório ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Dielectric Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Optical Dielectric Constant ◽  
Energetic Stability ◽  
Optical Dielectric

Optical and dielectric properties, and energetic stability orders of black phase of perovskites and yellow phase of iodoplumbates have been studied using density functional theory; where the optical dielectric constant varies with the polymorphic phase and nature of cation.

scholarly journals Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 8076-8081 ◽  
Author(s):  
Yongju Lee ◽  
Dae-Gyeon Kwon ◽  
Gunn Kim ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Acetylsalicylic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Carbon Nitride ◽  
Adsorption Properties ◽  
Graphitic Carbon Nitride ◽  
Ab Initio Study ◽  
Functional Theory

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT).

scholarly journals THE RESPONSE OF TITANIUM AND TUNGSTEN NANOWIRES TO MECHANICAL STRESS: AB INITIO STUDY

2020 ◽  
Author(s):  
Andrey Chibisov ◽  
Mary Chibisova
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Mechanical Stress ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Bulk Material ◽  
Ab Initio Study ◽  
Functional Theory ◽  
And Tungsten

Using density functional theory, we studied the atomic, electronic and elastic properties of titanium and tungsten nanowires oriented in the [0001] and [111] directions, respectively. It was found that the Young’s modulus for W nanowire is 1.8 times smaller than the value for bulk tungsten, but for titanium nanowire is three times greater than the value for the bulk material.

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