caa a22 4500 463225783 CHVBK 20180405153226.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10853-007-1928-8 doi (NATIONALLICENCE)springer-10.1007/s10853-007-1928-8 Guo Ling School of Chemistry and Material Science, Shanxi Normal University, 041004, Linfen, China aut Evolution of the electronic structure and properties of neutral and charged arsenic clusters [Elektronische Daten] [Ling Guo] Geometrical and electronic properties of As n (n=2-15) neutrals, cations and anions have been investigated using the density functional method of B3LYP. Berny structural optimization and frequency analyses are performed with the basis of 6-311+G(d) for both neutrals and charged ions. The total energies of these clusters are then used to study the evolution of their binding energy, relative stability, and electronic properties as a function of size. The geometries are found to undergo a structural change from two dimensional to three-dimensional when the cluster contains four atoms. The geometrical changes are companied by corresponding changes in the nearest-neighbor distances and coordination numbers. In the whole size range, both ionization potential and electron affinity have the tendency of decrease when the number of As units in the cluster increases. The stability of clusters exhibits strong even-odd alternations with several magic numbers. The neutral As n clusters are found to be even-numbered with local maxima at n=2 and 4, while the cationic and anionic clusters are preferentially odd-numbered with As 3 + , As 5 + , and As 5 − being the most stable ions according to the calculated results of the both energy gain and electronic properties. Springer Science+Business Media, LLC, 2007 Journal of Materials Science Springer US; http://www.springer-ny.com 42/22(2007-11-01), 9154-9162 0022-2461 42:22<9154 2007 42 10853 https://doi.org/10.1007/s10853-007-1928-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1928-8 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Guo Ling School of Chemistry and Material Science, Shanxi Normal University, 041004, Linfen, China aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/22(2007-11-01), 9154-9162 0022-2461 42:22<9154 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer