Molecular cluster building algorithm: electrostatic guidelines and Molecular Tailoring Approach

Yeole, Sachin D. ; Gadre, Shridhar R. (2011) Molecular cluster building algorithm: electrostatic guidelines and Molecular Tailoring Approach The Journal of Chemical Physics, 134 (8). 084111_1-084111_9. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v134/i8/p0841...

Related URL: http://dx.doi.org/10.1063/1.3556819

Abstract

Nano-sized clusters of various materials are recent experimental targets, since they exhibit size-dependent physico-chemical properties. A vast amount of literature is available on the study of molecular clusters but general methods for systematic evolution of their growth are rather scarce. The present work reports a molecular cluster building algorithm based on the electrostatic guidelines, followed by ab initio investigations, enabled by the application of molecular tailoring approach. Applications of the algorithm for generating geometries and interaction energies of large molecular clusters of zinc sulfide, benzene, and water are presented.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Ab Initio Calculations; Molecular Clusters; Nanostructured Materials
ID Code:86961
Deposited On:14 Mar 2012 08:05
Last Modified:14 Mar 2012 08:05

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