Browsing by Author "Waghmare, Umesh"

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Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties

Pushpa, Raghani; Waghmare, Umesh; Narasimhan, Shobhana (American Physical Society, 2008-01)

We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn, and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and ...
Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As

Pushpa, Raghani; Narasimhan, Shobhana; Waghmare, Umesh (Ameriacn Institute of Physics, 2004-09-15)

We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost ...
Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As

Pushpa, Raghani; Narasimhan, Shobhana; Waghmare, Umesh (American Institute of Physics, 2004-09-15)

We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost ...

Now showing items 1-3 of 3

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