Diboron trioxide (B<sub>2</sub>O<sub>3</sub>) assumes critical importance as an effective oxidation inhibitor in prominent chemical applications. For instance, it has been extensively used in electrolysis and ceramic/glass technology. Results are presented of accurate quantum mechanical calculations using the PW1PW hybrid HF/DFT functional of four low-index surfaces of the low-pressure phase of B<sub>2</sub>O<sub>3</sub>: (101), (100), (011), and (001). Bond lengths, bond angles, and net Mulliken charges of the surface atoms are analyzed in detail. Total and projected density of states as well as surface energies are discussed. The occurrence of tetrahedral BO<sub>4</sub> units on the lowest energy structures of two of these surfaces has be...
Progress of scanning tunneling microscopy (STM) allowed to handle various molecules adsorbed on a gi...
International audienceThe cohesive energies and structural properties of recently predicted, and nev...
By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL compute...
Diboron trioxide (B2O3) assumes critical importance as an effective oxidation inhibitor in prominent...
Diboron trioxide (B2O 3) assumes critical importance as an effective oxidation inhibitor in prominen...
The thesis is composed of two broad themed sections with the underlying aim of understanding on a pr...
Using first-principles calculations, we study pressure effects in B2O3 glass up to 600 GPa and perfo...
International audienceThe structural properties of glassy diboron trioxide, g-B2O3 , are investigate...
Ab initio self-consistent-field (SCF) molecular orbital (MO) theory has been used to calculate energ...
The catalytic activity and gas-sensing properties of a solid are dominated by the chemistry of the s...
International audienceUsing first-principles calculations, we study pressure effects in B2O3 glass u...
There is a long standing controversy concerning the structure of vitreous B2O3. Some experiments hav...
We present computational discoveries of new structural phases of B2O compound exhibiting novel bondi...
International audienceWe report a joint experimental and theoretical study of the optical properties...
Boron suboxide (B6O) is a boron-rich compound derived from the α-rhombohedral boron lattice with ext...
Progress of scanning tunneling microscopy (STM) allowed to handle various molecules adsorbed on a gi...
International audienceThe cohesive energies and structural properties of recently predicted, and nev...
By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL compute...
Diboron trioxide (B2O3) assumes critical importance as an effective oxidation inhibitor in prominent...
Diboron trioxide (B2O 3) assumes critical importance as an effective oxidation inhibitor in prominen...
The thesis is composed of two broad themed sections with the underlying aim of understanding on a pr...
Using first-principles calculations, we study pressure effects in B2O3 glass up to 600 GPa and perfo...
International audienceThe structural properties of glassy diboron trioxide, g-B2O3 , are investigate...
Ab initio self-consistent-field (SCF) molecular orbital (MO) theory has been used to calculate energ...
The catalytic activity and gas-sensing properties of a solid are dominated by the chemistry of the s...
International audienceUsing first-principles calculations, we study pressure effects in B2O3 glass u...
There is a long standing controversy concerning the structure of vitreous B2O3. Some experiments hav...
We present computational discoveries of new structural phases of B2O compound exhibiting novel bondi...
International audienceWe report a joint experimental and theoretical study of the optical properties...
Boron suboxide (B6O) is a boron-rich compound derived from the α-rhombohedral boron lattice with ext...
Progress of scanning tunneling microscopy (STM) allowed to handle various molecules adsorbed on a gi...
International audienceThe cohesive energies and structural properties of recently predicted, and nev...
By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL compute...