Grants and Contracts Details
The goal of the NSF-ITR proposal titled "Large Scale Quantum Mechanical Simulations of Nanomechanics" (Proposal No. EIA-0221916) is to enable quantum mechanical simulations of thousands of atoms, allowing a realistic study of nanomechanics of nanotube systems. The PI, Menon, is a theorist involved with quantum mechanical simulations of fullerenes and nanotubes. He has developed and coded a state-of-the-art fully quantum mechanical generalized tight-binding molecular dynamics (GTBMD) method for carbon systems and successfully applied it to study various properties of fullerenes and nanotubes. The GTBMD method is unique in that it makes explicit use of the nonorthogonality of the orbitals and, therefore, obtains excellent transferability between carbon clusters and solids. As a result, the method can be used to accurately predict new structures. The method also includes vibrational frequency analysis . Presence of an imaginary frequency is a sign of instability. .
|Effective start/end date||4/29/04 → 8/31/05|
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