TY - JOUR
T1 - Theoretical studies of structural, energetic, and electronic properties of clusters
AU - Springborg, Michael
AU - Dong, Yi
AU - Grigoryan, Valeri G.
AU - Tevekeliyska, Violina
AU - Alamanova, Denitsa
AU - Kasabova, Elisaveta
AU - Roy, Sudip
AU - Joswig, Jan Ole
AU - Asaduzzaman, Abu Md
N1 - Funding Information:
We gratefully acknowledge Fonds der Chemischen Industrie for the very generous support. This work was supported by the SFB 277 of the University of Saarland and by the German Research Council (DFG) through projects Sp439/11 and Sp439/14.
PY - 2008
Y1 - 2008
N2 - Size in combination with low symmetry makes theoretical studies of the properties of clusters a challenge. This is in particular the case when the studies also shall identify the structures of the lowest total energy. We discuss here various methods for calculating the structural, energetic, and electronic properties of nanoparticles, emphasizing that the computational method always should be chosen carefully according to the scientific questions that shall be addressed. Therefore, different approximate methods for calculating the total energy of a given structure are discussed, including the embedded-atom method and a parameterized density-functional method. Moreover, different approaches for choosing/determining the structures are presented, including an Aufbau/Abbau method and genetic algorithms. In order to illustrate the approaches we present results from calculations on metallic and semiconducting nanoparticles as well as on nanostructured HAIO.
AB - Size in combination with low symmetry makes theoretical studies of the properties of clusters a challenge. This is in particular the case when the studies also shall identify the structures of the lowest total energy. We discuss here various methods for calculating the structural, energetic, and electronic properties of nanoparticles, emphasizing that the computational method always should be chosen carefully according to the scientific questions that shall be addressed. Therefore, different approximate methods for calculating the total energy of a given structure are discussed, including the embedded-atom method and a parameterized density-functional method. Moreover, different approaches for choosing/determining the structures are presented, including an Aufbau/Abbau method and genetic algorithms. In order to illustrate the approaches we present results from calculations on metallic and semiconducting nanoparticles as well as on nanostructured HAIO.
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U2 - 10.1524/zpch.2008.222.2-3.387
DO - 10.1524/zpch.2008.222.2-3.387
M3 - Article
AN - SCOPUS:39649086258
SN - 0942-9352
VL - 222
SP - 387
EP - 405
JO - Zeitschrift fur Physikalische Chemie
JF - Zeitschrift fur Physikalische Chemie
IS - 2-3
ER -