Theoretical study of the structures of bimetallic Ag-Au and Cu-Au clusters up to 108 atoms

被引：9

作者：

Du, Rongbin ^{[1
]}

Tang, Sai ^{[1
]}

Wu, Xia ^{[1
]}

Xu, Yiqing ^{[1
]}

Then, Run ^{[1
]}

Liu, Tao ^{[1
]}

机构：

[1] Anqing Normal Univ, Sch Chem & Chem Engn, Key Lab Funct Coordinat Cpds Anhui Higher Educ In, AnHui Prov Key Lab Optoelect & Magnetism Funct Ma, Anqing 246011, Peoples R China

来源：

ROYAL SOCIETY OPEN SCIENCE | 2019年 / 6卷 / 08期

关键词：

bimetallic clusters; stable structures; geometrical optimization; surface distribution; core/shell configuration; SHELL NANOPARTICLES; GLOBAL OPTIMIZATION; ALLOY; CORE; NANOALLOYS; GROWTH; ENERGY; SEGREGATION; TEMPERATURE; TRANSITION;

D O I：

10.1098/rsos.190342

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The stable structures of Ag-Au and Cu-Au clusters with 1 : 1, 1 : 3 and 3 : 1 compositions with up to 108 atoms are obtained using a modified adaptive immune optimization algorithm with Gupta potential. The dominant motifs of Ag-Au and Cu-Au clusters are decahedron and icosahedron, respectively. However, in Ag-rich Ag-Au clusters, more icosahedra are found, and in Cu-rich Cu-Au clusters, there exist several decahedral motifs. Four Leary tetrahedral motifs are predicted. CucoreAushell configurations are predicted in Cu-Au clusters. In Ag-Au clusters, most Ag atoms are on the surface, but partial ones are located in the inner shell, while Au atoms are interconnected in the middle shell.

引用

页数：12

共 50 条

[21] Thermodynamic estimate of the surface enrichment of Cu-Au and Ag-Au alloys in gold complying with their selective dissolution
Andreev, YY
Kutyrev, AE
PROTECTION OF METALS, 2004, 40 (03): : 249 - 253
[22] Facile preparation of Ag-Au bimetallic nanonetworks
Sakai, Toshio
Alexandridis, Paschalis
MATERIALS LETTERS, 2006, 60 (16) : 1983 - 1986
[23] LATTICE INVERSION METHOD AND AB-INITIO PAIR POTENTIALS IN CU-AG, CU-AU AND AG-AU INTERMETALLIC COMPOUNDS
XIE, Q
XU, W
HUANG, MC
CHINESE PHYSICS LETTERS, 1995, 12 (01): : 12 - 15
[24] The structure of 55-atom Cu-Au bimetallic clusters: Monte Carlo study
Cheng, D.
Huang, S.
Wang, W.
EUROPEAN PHYSICAL JOURNAL D, 2006, 39 (01): : 41 - 48
[25] Role of ligand type on the geometric and electronic properties of Ag-Au bimetallic clusters
Chang, Le
Xu, Haoxiang
Cheng, Daojian
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1045 : 35 - 40
[26] 1ST-PRINCIPLES CALCULATIONS OF THE PHASE-DIAGRAMS OF NOBLE-METALS - CU-AU, CU-AG, AND AG-AU
WEI, SH
MBAYE, AA
FERREIRA, LG
ZUNGER, A
PHYSICAL REVIEW B, 1987, 36 (08): : 4163 - 4185
[27] Molecular dynamics study of Co-Au and Ag-Au bimetallic atomic chain formation
A. L. Klavsyuk
S. V. Kolesnikov
I. K. Gainullin
A. M. Saletsky
The European Physical Journal B, 2012, 85
[28] Molecular dynamics study of Co-Au and Ag-Au bimetallic atomic chain formation
Klavsyuk, A. L.
Kolesnikov, S. V.
Gainullin, I. K.
Saletsky, A. M.
EUROPEAN PHYSICAL JOURNAL B, 2012, 85 (10):
[29] Structural characterization of bimetallic Ag-Au nanoparticles in glass
Haug, J.
Dubiel, M.
Kruth, H.
Hofmeister, H.
14TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS14), PROCEEDINGS, 2009, 190
[30] Electronic structures and reactivities of monometallic and bimetallic clusters of Au and Cu
Rao, C. N. R.
Santra, A. K.
Vijayakrishnan, V.
TOPICS IN CATALYSIS, 1994, 1 (1-2) : 25 - 34

← 1 2 3 4 5 →