The Evolution of Bonding and Thermodynamic Properties of Boron‐Doped Small Carbon Clusters: An Ab Initio Study

ChemPhysChem ◽  
2011 ◽  
Vol 12 (7) ◽  
pp. 1358-1366 ◽  
Author(s):  
Julia Saloni ◽  
Paweł Kadłubański ◽  
Szczepan Roszak ◽  
D. Majumdar ◽  
Glake Hill ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Carbon Clusters ◽  
Ab Initio Study ◽  
Boron Doped

Ab-initio study of the structural, electronic, elastic and thermodynamic properties of Sc3XB (X=Sn, Al, Hf)

2021 ◽  
pp. 114305
Author(s):  
A. Benamer ◽  
Y. Medkour ◽  
S.Sâad Essaoud ◽  
S. Chaddadi ◽  
A. Roumili
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Study

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 InBO3 and ScBO3 at high pressures: An ab initio study of elastic and thermodynamic properties

2016 ◽  
Vol 98 ◽  
pp. 198-208 ◽  
Author(s):  
O. Gomis ◽  
H.M. Ortiz ◽  
J.A. Sans ◽  
F.J. Manjón ◽  
D. Santamaría-Pérez ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
High Pressures ◽  
Ab Initio Study

Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE=Sc or Lu) compounds: Ab initio study

2014 ◽  
Vol 597 ◽  
pp. 36-44 ◽  
Author(s):  
G. Murtaza ◽  
S.K. Gupta ◽  
T. Seddik ◽  
R. Khenata ◽  
Z.A. Alahmed ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Study

Phase stability, mechanical, electronic and thermodynamic properties of the Ga3Sc compound: An ab-initio study

2020 ◽  
Vol 122 ◽  
pp. 108304
Author(s):  
F. Semari ◽  
R. Boulechfar ◽  
F. Dahmane ◽  
A. Abdiche ◽  
R. Ahmed ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study
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