Density Functional Theory of Bose–Einstein Condensation: Road to Chemical Bonding Quantum Condensate

2012 ◽  
pp. 1-49 ◽  
Author(s):  
Mihai V. Putz
Keyword(s):  
Density Functional Theory ◽  
Chemical Bonding ◽  
Density Functional ◽  
Einstein Condensation ◽  
Functional Theory ◽  
Bose Einstein Condensation ◽  
Bose Einstein

Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

2018 ◽  
Vol 20 (41) ◽  
pp. 26506-26512 ◽  
Author(s):  
Deepak Kumar ◽  
Thillai Govindaraja ◽  
Sailaja Krishnamurty ◽  
Selvaraj Kaliaperumal ◽  
Sourav Pal
Keyword(s):  
Density Functional Theory ◽  
Chemical Bonding ◽  
Density Functional ◽  
Computational Study ◽  
Dissociative Chemisorption ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Defective Graphene

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Aln, n = 4–8 and 13) and monovacant defective graphene.

Hydrogen trapping in MAX phase Ti 3 SiC 2 : Insight from chemical bonding by density functional theory

2017 ◽  
Vol 118 (4) ◽  
pp. 47002 ◽  
Author(s):  
H. F. Zhang ◽  
X. L. Ren ◽  
J. Y. Zhang ◽  
J. Huang ◽  
C. H. Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Chemical Bonding ◽  
Density Functional ◽  
Max Phase ◽  
Hydrogen Trapping ◽  
Functional Theory

scholarly journals The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

2016 ◽  
Vol 18 (4) ◽  
pp. 2887-2895 ◽  
Author(s):  
Thomas Dumas ◽  
Dominique Guillaumont ◽  
Clara Fillaux ◽  
Andreas Scheinost ◽  
Philippe Moisy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Absorption Spectroscopy ◽  
Chemical Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Orbital Mixing ◽  
Prussian Blue Analogs ◽  
X Ray Absorption

Multi-edge soft X-ray absorption spectroscopy is used to probe orbital mixing in actinide and lanthanide Prussian blue analogs.

FIRST-PRINCIPLES STUDY OF NANODIAMOND DOPED WITH B AND N

2010 ◽  
Vol 24 (31) ◽  
pp. 6099-6106 ◽  
Author(s):  
JIANGUANG WANG ◽  
LI MA ◽  
JIJUN ZHAO
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
Density Functional ◽  
Middle Region ◽  
Functional Theory ◽  
First Principles Study

Nanodiamonds of different sizes doped with B and N impurities are studied by density functional theory. We find that the most stable sites for the B and N dopants are different. The substitutional B tends to stay in the middle region of a nanodiamond, while the energetically preferable site for N is on the surface of the nanodiamond. The chemical bonding and electronic properties of the B- and N-doped nanodiamonds are also discussed.

Sign in / Sign up

Export Citation Format

Share Document