The Electronic Structures of Nickel-Palladium Alloy Clusters: A Density Functional Theory Study

被引：3

作者：

Frank, Hilliary ^{[1
]}

Joseph, Wildy ^{[1
]}

McGregor, Donna ^{[1
,2
]}

Lopez, Gustavo E. ^{[1
,2
]}

机构：

[1] CUNY, Lehman Coll, Dept Chem, Bronx, NY 10468 USA

[2] CUNY, Grad Ctr, PhD Program Chem, New York, NY 10016 USA

来源：

CHEMISTRY LETTERS | 2018年 / 47卷 / 04期

基金：

美国国家科学基金会;

关键词：

Metal-alloy clusters; Density functional theory; Electronic properties; HYDROGEN-STORAGE; SYSTEMS;

D O I：

10.1246/cl.171118

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure of nickel-palladium (Ni-Pd) alloy clusters of the form NixPdy, where x + y = 7, 13, 55, and 147, and y = x-1, was determined using density functional theory (DFT). For the 7- and 13-atom clusters the lowest energy structures are those that maximize the number of Ni-Pd interactions and they behave as quantum dots. For the 55- and 147-atom clusters, the segregated structure is the most stable isomer and they exhibit metallic character.

引用

页码：458 / 460

页数：3

共 14 条

[1] Architecture of Metallic Nanostructures: Synthesis Strategy and Specific Applications
Chen, Hao Ming
Liu, Ru-Shi
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (09) : 3513 - 3527
[2] Hydrogen storage in carbon nanotubes
Cheng, HM
Yang, QH
Liu, C
[J]. CARBON, 2001, 39 (10) : 1447 - 1454
[3] Structure, reactivity, and electronic properties of V-doped Co clusters
Datta, Soumendu
Kabir, Mukul
Saha-Dasgupta, Tanusri
Mookerjee, Abhijit
[J]. PHYSICAL REVIEW B, 2009, 80 (08)
[4] QUANTUM MONTE-CARLO STUDY OF THE THERMODYNAMIC PROPERTIES OF ARGON CLUSTERS - THE HOMOGENEOUS NUCLEATION OF ARGON IN ARGON VAPOR AND MAGIC NUMBER DISTRIBUTIONS IN ARGON VAPOR
FREEMAN, DL
DOLL, JD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (01) : 462 - 471
[5] Tandem Dehydrogenation of Ammonia Borane and Hydrogenation of Nitro/Nitrile Compounds Catalyzed by Graphene-Supported NiPd Alloy Nanoparticles
Goksu, Haydar
Ho, Sally Fae
Metin, Onder
Korkmaz, Katip
Garcia, Adriana Mendoza
Gultekin, Mehmet Serdar
Sun, Shouheng
[J]. ACS CATALYSIS, 2014, 4 (06): : 1777 - 1782
[6] Structure, energetic and phase transition of small nickel-palladium heterogeneous clusters
Hewagea, Jinasena W.
[J]. EUROPEAN PHYSICAL JOURNAL D, 2014, 68 (06)
[7] Hultgren R, 1939, T AM I MIN MET ENG, V133, P58
[8] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[9] Metallic quantum dots
Lindberg, V
Hellsing, B
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (13) : S1075 - S1094
[10] Bimetallic Ni/Pd finite systems: Structure and thermodynamics of bimetallic Ni/Pd nanostructures in two and three dimensions
Nieves-Torres, Stephanie
Mo, Elizabeth
Lopez, Gustavo E.
[J]. MATERIALS CHEMISTRY AND PHYSICS, 2011, 129 (1-2) : 580 - 585

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