Literature DB >> 24944092

Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh(n), Rh(n)(+), Rh(n)(-) ; n = 10-13].

M A Mora1, M A Mora-Ramirez.   

Abstract

We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rhn, Rhn(+), Rhn(-); n = 10-13] using ab initio Hartree-Fock methods with a LANL2DZ basis set. A range of spin multiplicities is investigated for each cluster. We present the bond lengths, angles, and geometric configuration adopted by the clusters in its minimum energy conformation showing the differences when the clusters have different number of unpaired electrons. Also we report the vertical ionization potential and the adiabatic one calculated by the Koopmans' theorem.

Year:  2014        PMID: 24944092     DOI: 10.1007/s00894-014-2299-0

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  13 in total

1.  Electronic and atomic structure, and magnetism of transition-metal clusters.

Authors:  J A Alonso
Journal:  Chem Rev       Date:  2000-02-09       Impact factor: 60.622

2.  Magnetism in 4d-transition metal clusters.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1994-05-01

3.  Giant magnetic moments in 4d clusters.

Authors: 
Journal:  Phys Rev Lett       Date:  1993-05-24       Impact factor: 9.161

4.  Experimental observation of magnetism in rhodium clusters.

Authors: 
Journal:  Phys Rev Lett       Date:  1993-08-09       Impact factor: 9.161

5.  Structural isomers and reactivity for Rh6 and Rh6+.

Authors:  D Harding; S R Mackenzie; T R Walsh
Journal:  J Phys Chem B       Date:  2006-09-21       Impact factor: 2.991

6.  Alternative low-symmetry structure for 13-atom metal clusters.

Authors:  C M Chang; M Y Chou
Journal:  Phys Rev Lett       Date:  2004-09-21       Impact factor: 9.161

7.  Communications: The structure of Rh(8) (+) in the gas phase.

Authors:  D J Harding; T R Walsh; S M Hamilton; W S Hopkins; S R Mackenzie; P Gruene; M Haertelt; G Meijer; A Fielicke
Journal:  J Chem Phys       Date:  2010-01-07       Impact factor: 3.488

8.  Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1986-06-15

9.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1986-06-15

10.  Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.

Authors:  Maurício J Piotrowski; Paulo Piquini; Mariana M Odashima; Juarez L F Da Silva
Journal:  J Chem Phys       Date:  2011-04-07       Impact factor: 3.488

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