110 citations · 268 across the 16 of their papers we have counts for
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Geometric, electronic properties and the thermodynamics of pure and Al--doped Li clusters
Mal--Soon Lee, S. Gowtham, Haiying He +3
The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of…
Dopant Induced Stabilization of Silicon Cluster at Finite Temperature
Shahab Zorriasatein, Kavita Joshi, D. G. Kanhere
With the advances in miniaturization, understanding and controlling properties of significant technological systems like silicon in nano regime assumes considerable importance. It…
First principle investigation of the structural and electronic properties of the gallium clusters and their influence on the melting characteristics
Sailaja Krishnamurty, Kavita Joshi, Shahab Zorriasatein +1
First principle calculations have been performed to understand the experimentally observed size sensitive variations in the characteristics of heat capacities of gallium clusters […
Structure, electronic properties and magnetic transition in manganese clusters
Mukul Kabir, Abhijit Mookerjee, D. G. Kanhere
We systematically investigate the structural, electronic and magnetic properties of Mn clusters ( 220) within the {\it ab-initio} pseudopotential plane wave method usin…
A Comparative Study of Structural, Acidic and Hydrophobic properties of Sn-BEA with Ti--BEA using Periodic Density Functional Theory
Sharan Shetty, D. G. Kanhere, Sourav Pal +1
Periodic density functional theory has been employed to characterize the differences in the structural, Lewis acidic and hydrophobic properties of Sn--BEA and Ti--BEA. We show that…