Zobrazeno 1 - 10
of 61
pro vyhledávání: '"Chakram Jayanthi"'
Publikováno v:
Materials Today Communications. 26:102142
The quest for modulating the wide bandgap of a pristine h-BN sheet for device-related applications has prompted the present study of ternary 2-dimensional sheets, h-BNC, that contain carbon domains of different shapes and sizes embedded in the h-BN n
Publikováno v:
Computational Materials Science. 84:49-62
A comprehensive molecular dynamics study to shed light on the existence of SiC based cage nanostructures Si m C n , together with their stability, structural and other properties, in the range of compositions with n /( n + m ) from 0.4 to 0.6 has bee
Publikováno v:
Journal of Materials Research. 28:57-67
SiC nanowires (NWs) designed from selected bulk polytypes are investigated using quantum mechanics-based simulations (both ab initio and semiempirical methods), and their structure–property relationships examined vis-a-vis their size, shape, and or
Publikováno v:
Chemical Physics Letters. 518:93-98
First-principles electronic structure calculations were undertaken to clarify the observed n-type behavior of the hydrazine (N2H4) adsorbed on zigzag carbon nanotubes (CNTs). It was found that, only in the presence of moisture, the adsorption of the
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures. 42:1-16
This review is devoted to the development of a robust semi-empirical Hamiltonian for quantum-mechanics-based simulations. The Hamiltonian referred as self-consistent (SC) and environment-dependent (ED) Hamiltonian is developed in the framework of lin
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 6:390-396
Autor:
Mighfar Imam, K.V. Shanavas, K. R. S. Chandrakumar, James O.H. Simrall, Ghazal S. Shafai, Prithwish K. Nandi, Shobhana Narasimhan, Madhura Marathe, Suman S. Dhayal, Andrea Dal Corso, Ralph Gebauer, Chakram Jayanthi, Stefano Baroni, Tuhina Kelkar, Asiri Nanayakkara, Sandro Scandolo, Sujata Paul, K. Hari Krishna Reddy, Mal-Soon Lee, Assa Aravindh, Himanshu K. Poswal, Srijan Kumar Saha, Kalpataru Pradhan, Pavel D’yachkov, Brent C. Melot, Alison Hatt, Wei Chen, Shreemoyee Ganguly, Alok Kumar Dixit, Prasenjit Seal, Nirmal Ganguli, Bhaarati Natarajan, Nicholas Miller, Govind, T. Uthayathasan, Joseph Morrone, V. Jayalakshmi, F. Parvin, Priya Mahadevan, Călin G. Floare, Soumendu Datta, Aarti Srirangarajan, Roby Cherian, Tiju Thomas, Yuthana Tantirungrotechai, Sonali Barman, Mina K. Talati, Paolo Giannozzi, Nicola Marzari, Sairam S. Mallajosyula, Dayana Lonappan, Carlo Sbraccia, Sachin P. Nanavati, Stefano de Gironcoli, Vipul Srivastava, Kartick Tarafder, B.L. Bhargava, Jun Hee Lee, Dasari L.V.K. Prasad, Saurabh Ghosh, Artoto Arkundato, Sudipta Dutta, Bhalchandra S. Pujari, Raghani Pushpa, K. P. S. S. Hembram, G. Praveena, Anil Kumar
Publikováno v:
Solid State Communications. 144:273-276
Novel extended tetrahedral forms of CO2 have been synthesized recently under high-pressure conditions. We perform ab initio density functional theory calculations to investigate whether doping with Si can extend the stability range of such tetrahedra
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 4:275-281
his work focuses on the structure, stability, and mechanical properties of silicon nanowires (SiNWs) oriented along the direction. A total energy calculation and a quenching-technique based on a non-orthogonal tight-binding molecular dynamics (MD) is
Publikováno v:
The Journal of chemical physics. 142(12)
An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the i
Publikováno v:
Journal of Applied Physics. 96:2249-2253
The realization of the potential of carbon nanotori as elements of nanoscale devices based on their recently predicted unusual properties requires a thorough understanding of contacting these nanostructures. We carried out a series of calculations of