Browsing by Keywords "Density functional calculations"
Now showing items 1-6 of 6
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Ab initio temperature dependent studies of the homoepitaxial growth on Si(0 0 1) surface
(2001)We performed ab initio zero temperature and finite temperature molecular dynamics calculations to investigate the homoepitaxial growth on the Si(0 0 1) surface. How do the deposited atoms (adatoms) form addimers and how ... -
Finite temperature studies of Te adsorption on Si(0 0 1)
(Elsevier, 2002)We perform first principles density functional calculations to investigate the adsorption of Te on the Si(0 0 1) surface from low coverage up to a monolayer coverage. At low coverage, a Te atom is adsorbed on top of the ... -
Investigation of the effect of donor-acceptor substitution on band gap, band width, and conductivity
(Elsevier, 2001)Polymers of two donor-acceptor systems, 3-cyano,3′-hydroxybithiophene 1 and 4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b′],3,4-ethylenedioxythiophene (CDM-EDOT) 2, were analyzed with density functional theory. As predicted ... -
Theoretical analysis of poly(difluoroacetylene) PDFA
(Elsevier, 2003)Due to the π-donating ability of fluorine, fluorosubstitution has a remarkable effect on the band structure of polyacetylene (PA). Valence and conduction band edges decrease in energy, leading to narrower valence and wider ... -
Tuning the electronic properties of prussian blue analogues for efficient water oxidation electrocatalysis: experimental and computational studies
(Wiley-VCH Verlag, 2018)Although several Prussian Blue analogues (PBAs) have been investigated as water oxidation catalysts, the field lacks a comprehensive study that focuses on the design of the ideal PBA for this purpose. Here, members of a ... -
Water oxidation electrocatalysis with a cobalt ‐ borate ‐ based hybrid system under neutral conditions
(Wiley-VCH Verlag, 2018)The development of new water oxidation electrocatalysts that are both stable and efficient, particularly in neutral conditions, holds great promise for overall water splitting. In this study, the electrocatalytic water ...
