Mapping out reaction paths for conformational changes in ( M g O ) n clusters: a study based on a stochastic procedure
作者： Rijaul Haque Mirdha , Pulak Naskar , Pinaki Chaudhury
DOI: 10.1007/S11224-017-1049-1
关键词: Saddle point 、 Simulated annealing 、 State (functional analysis) 、 Work (thermodynamics) 、 Crystallography 、 Statistical physics 、 Transformation (function) 、 Unit (ring theory) 、 Conformational isomerism 、 Chemistry 、 Potential energy surface
摘要: Clusters can exhibit enormous structural diversities and in most cases with the increase size, number of conformers that be supported by potential energy surface describing system also increases at a rapid rate. In present work, this issue has been addressed from angle finding out transformation pathways or so-called reaction paths for interconversion among isomers (M g O) n clusters, where ‘n’ denotes size. ten different values starting 6 ending 16 have studied. For each these sizes, effort made to identify transition state geometry which connects two minimum configurations. Structural similarities dissimilarities between various discussed so as see if any basic unit gets repeated size clusters. The entire study conducted using stochastic optimisation principle simulated annealing an adequately defined objective function uniquely guide search towards first-order saddle point on surface.
springer.com
caluniv.ac.in参考文章(71)
Bonnie Choi, Daniel W. Paley, Theo Siegrist, Michael L. Steigerwald, Xavier Roy, Ligand Control of Manganese Telluride Molecular Cluster Core Nuclearity Inorganic Chemistry. ,vol. 54, pp. 8348- 8355 ,(2015) , 10.1021/ACS.INORGCHEM.5B01020
A. K. Pathak, T. Mukherjee, D. K. Maity, Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters. Journal of Chemical Physics. ,vol. 127, pp. 044304- ,(2007) , 10.1063/1.2756535
W. H. Robertson, Spectroscopic Determination of the OH- Solvation Shell in the OH-middle dot(H2O)n Clusters Science. ,vol. 299, pp. 1367- 1372 ,(2003) , 10.1126/SCIENCE.1080695
Liang Hong, Haoliang Wang, Jingxin Cheng, Lingli Tang, Jijun Zhao, None, Lowest-energy structures of (MgO)n (n=2–7) clusters from a topological method and first-principles calculations Computational and Theoretical Chemistry. ,vol. 980, pp. 62- 67 ,(2012) , 10.1016/J.COMPTC.2011.11.015
Soumya Ganguly Neogi, Srijeeta Talukder, Pinaki Chaudhury, Structural and spectroscopic studies of carbon dioxide clusters: a combined genetic algorithm and DFT based study Structural Chemistry. ,vol. 25, pp. 909- 918 ,(2014) , 10.1007/S11224-013-0360-8
Shi-Tu Pei, Shuai Jiang, Yi-Rong Liu, Teng Huang, Kang-Ming Xu, Hui Wen, Yu-Peng Zhu, Wei Huang, Properties of Ammonium Ion–Water Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects Journal of Physical Chemistry A. ,vol. 119, pp. 3035- 3047 ,(2015) , 10.1021/JP512323K
Sunder Veliah, Ravindra Pandey, Y.S. Li, John M. Newsam, Behnam Vessal, Density functional study of structural and electronic properties of cube-like MgO clusters Chemical Physics Letters. ,vol. 235, pp. 53- 57 ,(1995) , 10.1016/0009-2614(95)00095-L
Mark Wilson, Stability of Small MgO Nanotube Clusters: Predictions of a Transferable Ionic Potential Model Journal of Physical Chemistry B. ,vol. 101, pp. 4917- 4924 ,(1997) , 10.1021/JP970712K
Y Zhang, HS Chen, BX Liu, CR Zhang, XF Li, YC Wang, None, Melting of (MgO)n (n=18, 21, and 24) clusters simulated by molecular dynamics Journal of Chemical Physics. ,vol. 132, pp. 194304- 194304 ,(2010) , 10.1063/1.3425844
David J. Wales, Transition states for Ar55 Chemical Physics Letters. ,vol. 166, pp. 419- 424 ,(1990) , 10.1016/0009-2614(90)85054-G