期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1119, 期 -, 页码 51-58出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2017.09.008
关键词
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资金
- UNAM project [PAPIIT IN100515]
- CONACYT [379750]
- DGAPA UNAM
- Engineering and Physical Sciences Research Council, U.K. (EPSRC) [EP/J010804/1]
- EPSRC [EP/L000202]
- Office of Science and Technology through EPSRC's High End Computing Programme
- EPSRC [EP/J010804/1, EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L000202/1, EP/J010804/1] Funding Source: researchfish
A comparative theoretical study has been performed on AumRhn, (6 <= m + n <= 10) clusters in the gas phase. The combined use of Density Functional Theory (DFT) calculations and the Mexican Enhanced Genetic Algorithm (MEGA) has been employed to efficiently explore the potential energy surface. Our results show interesting structural changes, such as the 2D-3D transformation on varying the AumRhn composition. New structures of high stability are obtained when compared with either gold or rhodium pure clusters. The results show that the cluster properties exhibit different kind of dependencies on both the Au:Rh ratio and the cluster size. (C) 2017 Elsevier B.V. All rights reserved.
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