A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO-Reference-Cited by-同舟云学术

A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO

Published:2016 Issue:32 Volume:18 Page:22122-22128
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Buendía Fernando¹²³⁴,Vargas Jorge A.¹²³⁴,Beltrán Marcela R.¹²³⁴,Davis Jack B. A.⁵⁶⁷⁸,Johnston Roy L.⁵⁶⁷⁸

Affiliation:

1. Instituto de Investigaciones en Materiales

2. Universidad Nacional Autónoma de México

3. México D.F.

4. Mexico

5. School of Chemistry

6. University of Birmingham

7. Birmingham

8. UK

Abstract

The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface. Our results show interesting effects on the geometries of the clusters on deposition. Two-dimensional clusters in the gas phase become three-dimensional and vice versa.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03735F

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