International Journal of Molecular Sciences

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R. Stephen Berry

by Ana Proykova

Int. J. Mol. Sci. 2002, 3(1), 2-3; https://doi.org/10.3390/i3010002 - 31 Jan 2002

Cited by 1 | Viewed by 5498

Abstract

A James Franck Distinguished Service Professor of Chemistry at the University of Chicago, R. Stephen Berry has worked on a variety of subjects ranging from strictly scientific matters to the analysis of energy use and resource policy.[...] Full article

(This article belongs to the Special Issue From Nanoclusters to Proteins)

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Open AccessEditorial

Foreword to the Special Issue Devoted to Professor R. S. Berry's 70th Birthday

by Ana Proykova

Int. J. Mol. Sci. 2002, 3(1), 1; https://doi.org/10.3390/i3010001 - 31 Jan 2002

Cited by 2 | Viewed by 5249

Abstract

R. Stephen Berry [1] became 70 years old on April 9, 2001.[...] Full article

(This article belongs to the Special Issue From Nanoclusters to Proteins)

Research

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968 KiB

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From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

by Feng-Yin Li, Likey Chen, Chung-Yuan Mou, Shie-Ming Peng and Yu Wang

Int. J. Mol. Sci. 2002, 3(1), 38-55; https://doi.org/10.3390/i3010038 - 31 Jan 2002

Cited by 6 | Viewed by 10628

Abstract

We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n [...] Read more.

We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation. Full article

(This article belongs to the Special Issue From Nanoclusters to Proteins)

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174 KiB

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Global Optimization by Adiabatic Switching

by Jagtar S. Hunjan and R. Ramaswamy

Int. J. Mol. Sci. 2002, 3(1), 30-37; https://doi.org/10.3390/i3010030 - 31 Jan 2002

Cited by 6 | Viewed by 8346

Abstract

We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N–atom cluster is found by following the damped dynamics of the N particle system on an [...] Read more.

We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N–atom cluster is found by following the damped dynamics of the N particle system on an evolving potential energy surface. In this application, the time dependent interatomic potential interpolates adiabatically between the Lennard–Jones (LJ) and the Sutton–Chen (SC) forms. Starting with an ensemble of initial conditions corresponding to the ground state configuration of the Lennard–Jones cluster, the system asymptotically reaches the ground state of the Sutton–Chen cluster. We describe the method and present results for specific cluster size N = 15, when the ground state symmetry of LJ_N and SC_N differ. Full article

(This article belongs to the Special Issue From Nanoclusters to Proteins)

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161 KiB

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Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems

by Nelson A. Alves, Ulrich H.E. Hansmann and Yong Peng

Int. J. Mol. Sci. 2002, 3(1), 17-29; https://doi.org/10.3390/i3010017 - 31 Jan 2002

Cited by 8 | Viewed by 9075

Abstract

We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural transition in alanine-based peptides. Full article

(This article belongs to the Special Issue From Nanoclusters to Proteins)

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193 KiB

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Real-space renormalization group study of the Hubbard model on a non-bipartite lattice

by J. X. Wang, Sabre Kais and R. D. Levine

Int. J. Mol. Sci. 2002, 3(1), 4-16; https://doi.org/10.3390/i3010004 - 31 Jan 2002

Cited by 11 | Viewed by 9412

Abstract

We present the real-space block renormalization group equations for fermion systems described by a Hubbard Hamiltonian on a triangular lattice with hexagonal blocks. The conditions that keep the equations from proliferation of the couplings are derived. Computational results are presented including the occurrence [...] Read more.

We present the real-space block renormalization group equations for fermion systems described by a Hubbard Hamiltonian on a triangular lattice with hexagonal blocks. The conditions that keep the equations from proliferation of the couplings are derived. Computational results are presented including the occurrence of a first-order metal-insulator transition at the critical value of U/t ≈ 12.5. Full article

(This article belongs to the Special Issue From Nanoclusters to Proteins)

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