ZnxMg60–xO60 Nanoclusters with Tunable Near-Ultraviolet Energy Gaps

Autor:	Mingyang Chen, Govindarajan Saranya, Kangqi Shen, David A. Dixon
Rok vydání:	2019
Předmět:	Molecular dynamics Crystallography General Energy Materials science Composite number Density functional theory Physical and Theoretical Chemistry Near ultraviolet Surfaces Coatings and Films Electronic Optical and Magnetic Materials Nanoclusters
Zdroj:	The Journal of Physical Chemistry C. 123:13083-13093
ISSN:	1932-7455 1932-7447
DOI:	10.1021/acs.jpcc.9b00314
Popis:	(MgO)60 and (ZnO)60 are predicted to be magic-number clusters in the shapes of cuboid (CB) and double-layer cage (DC), respectively. The composite ZnxMg60–xO60 nanoclusters that are isovalent to (MgO)60 and (ZnO)60 are studied using a basin hopping method with our newly developed combinatorial-ion-exchange (CIE) sampling technique and molecular dynamics in conjunction with density functional theory. The most stable ZnxMg60–xO60 is found to be either a CB (at low x) or a DC (at high x) nanocluster depending on the value of x with the crossover point at x = 42 or at Zn/Mg ≈ 2:1. CIE basin hopping calculations reveal that Zn prefers sites with the lowest Zn–O coordination, whereas Mg prefers sites with the highest Mg–O coordination. Aggregation of two small nanoclusters to form a large magic-number ZnO–MgO composite nanocluster is thermodynamically favorable. Born–Oppenheimer molecular dynamics simulations show that the aggregation is dependent on the structural motifs of the small (MgO)n and (ZnO)n reactant...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c19bfb38278eafb6f878f80463cd8f73 https://doi.org/10.1021/acs.jpcc.9b00314 Zobrazit plný text záznamu