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**2** 

*USA* 

**Advanced Molecular Dynamics Simulations on** 

Lichang Wang and George A. Hudson *Southern Illinois University Carbondale* 

**the Formation of Transition Metal Nanoparticles** 

Metal clusters and nanoparticles have gained attention in the recent years due to their application as catalysts, antimicrobials, pigments, micro circuits, drug delivery vectors, and many other uses. Many fascinating properties exhibited by nanomaterials are highly size and structure dependent. Therefore, understanding the formation of these nanoparticles is important in order to tailor their properties. The laboratory synthesis and characterization of such clusters and nanoparticles has provided insight into characteristics such as size and shape. However, monitoring the synthesis of such a cluster (or nanoparticle) on the atomic scale is difficult and to date no experimental technique is able to accomplish this. The use of computational methods has been employed to gain insight into the movement and interactions of atoms when a metal cluster or nanoparticle is formed. The most common computational approach has been to use molecular dynamics (MD) simulation which models the movement of atoms using a potential energy surface (PES) often referred to as a force field. The PES is used to describe the interaction of atoms and can be obtained from electronic strcuture calculations, from experimental measurements, or from the combining

Molecular dynamics simulations have been used to study many phenomena associated with nanoparticles. Of particular interests are the geometric structure and energetics of nanoparticles of Au (Erkoc 2000; Shintani et al. 2004; Chui et al. 2007; Pu et al. 2010), Ag (El-Bayyari 1998; Monteil et al. 2010), Al (Yao et al. 2004), Fe (Boyukata et al. 2005), Pb (Hendy & Hall 2001), U (Erkoc et al. 1999) and of alloys such as NaMg (Dhavale et al. 1999), Pt-Ni/Co (Favry et al. 2011), Pt-Au (Mahboobi et al. 2009), Zn-Cd (Amirouche & Erkoc 2003), Cu-Ni/Pd (Kosilov et al. 2008), Co-Sb (Yang et al. 2011) as well as the behavior of nanoparticles during the melting or freezing process such as Au (Wang et al. 2005; Bas et al. 2006; Yildirim et al. 2007; Lin et al. 2010; Shibuta & Suzuki 2010), Na (Liu et al. 2009), Cu (Wang et al. 2003; Zhang et al. 2009), Al (Zhang et al. 2006), Fe (Ding et al. 2004; Shibuta & Suzuki 2008), Ni (Wen et al. 2004; Lyalin et al. 2009; Shibuta & Suzuki 2010), Pd (Miao et al. 2005), Sn (Chuang et al. 2004; Krishnamurty et al. 2006), Na-alloys (Aguado & Lopez 2005), Pt-alloys (Sankaranarayanan et al. 2005; Yang et al. 2008; Yang et al. 2009; Shi et al. 2011), Au-alloys (Yang et al. 2008; Yang et al. 2009; Gonzalez et al. 2011; Shi et al. 2011) and Ag-alloys (Kuntova et al. 2008; Kim et al. 2009). Molecular dynamics simulations have also been applied to study adsorption and desorption of nanoparticles on surfaces, such as Pd/MgO

**1. Introduction** 

calculations and measurements.

