Many studies deal synthesis of carbon materials including all the disclosed states. This study describes the binding mechanism of different state carbon atoms. The binding energy as per gauge of certain state carbon atom is being invited under the application of force. In evolving different structures of carbon atoms their admissible electron-dynamics generate binding energy. Evolution of graph...

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillo...

For the last several years, I have been studying astronomical nebulae, and the work has slowly led to a desire to know more about atomic structure calculations. The state of these nebulae (temperature, densities, abundances, etc) are typically constrained through the use of diagnostic emission line ratios as detailed in Osterbrock & Ferland (2006). For example, doubly ionized oxygen is characte...

Using high resolution transmission electron microscopy, we identify the specific atomic scale features in chemically derived graphene monolayers that originate from the oxidation-reduction treatment of graphene. The layers are found to comprise defect-free graphene areas with sizes of a few nanometers interspersed with defect areas dominated by clustered pentagons and heptagons. Interestingly, ...

This paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular dynamics calculations. Infinite- and finite-length carbon chains exhibit unusual mechanical and electronic properties such as large cohesive energy, axial strength, high conduc...

The precise atomic structure of activated carbon is unknown, despite its huge commercial importance in the purification of air and water. Diffraction methods have been extensively applied to the study of microporous carbons, but cannot provide an unequivocal identification of their structure. Here we show that the structure of a commercial activated carbon can be imaged directly using aberratio...

A revised version of Grasp2K [P. Jönsson, X. He, C. Froese Fischer, and I.P. Grant, Comput. Phys. Commun. 177 (2007) 597] is presented. It supports earlier non-block and block versions of codes as well as a new block version in which the njgraf library module [A. Bar-Shalom and M. Klapisch, Comput. Phys. Commun. 50 (1988) 375] has been replaced by the librang angular package developed by G. Gai...

The paper will briefly review and discuss results of our investigations on the atomic correlations in amorphous Zn-Sb, GaSb, GaSb-Ge and Al-Ge alloys. These semiconductor alloys were prepared by solid state reactions in the course of heating the quenched highpressure phases. Structure of the final products was studied by neutron diffraction for the Al-Ge, GaSb and GaSb-Ge alloys and by transmis...

Using the combination of high-resolution transmission electron microscopy, first-principles density-functional total energy calculations, and image simulations, we determined the atomic structure of lamellar twin and double-positioning twin boundaries in CdTe. We find that the structure of lamellar twin boundaries has no dangling bonds or wrong bonds; thus, it results in negligible effects on t...

caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. caspase-3 inhibitory activities of some 1,2-benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (qsar) using ste...