69 citations · 111 across the 11 of their papers we have counts for
11 papers
Tailoring the Energy Gap of Hybrid Hexagonal Boron Nitride Sheets Embedded with Carbon Domains of Different Shapes and Sizes
Cherno B. Kah, M. Yu, Chakram S. Jayanthi
We present in this work the size-dependent and shape-dependent properties of carbon domains in hybrid h-BN/C sheets with the goal of tailoring their energy gaps. We have considered…
First-principle prediction of the existence of C64-graphyne and its nitrogen and boron substitutions
Hui Li, Zihua Xin, Junxian Liu +2
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings…
Icosahedra boron chain and sheets: new boron allotropic structures
C. B. Kah, M. Yu, P. Tandy +2
The icosahedra boron chain and three icosahedra sheets (with α, δ4, and δ6 symmetries), constructed by the icosahedra B12, have been obtained as new members of boron family using a…
Electronic properties and stability of three new kinds of single-atom-thick SIC graphyne sheets
Xiao Yan, Zihua Xin, M. Yu +3
Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these st…
Modeling Compact Boron Clusters with the Next Generation of Environment-Dependent Semi-Empirical Hamiltonian
P. Tandy, Ming Yu, C. Leahy +2
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inc…
Initial stage of growth of single-walled carbon nanotubes : modelling and simulations
I. Chaudhuri, Ming Yu, C. S. Jayanthi +1
Through a careful modeling of interactions, collisions, and the catalytic behavior, one can obtain important information about the initial stage of growth of single-wall carbon nan…