Open AccessStudy on structures and electronic properties of NaxV (x=1-12) atomic clusters
Author(s) -
Bui Tho Thanh,
Trang Moc Khung,
Nguyen Van Hong
Publication year - 2014
Publication title -
khoa học công nghệ
Language(s) - English
Resource type - Journals
ISSN - 1859-0128
DOI - 10.32508/stdj.v17i4.1559
Subject(s) - electronegativity , cluster (spacecraft) , atom (system on chip) , chemistry , atomic physics , transition metal , metal , electronic structure , vanadium , computational chemistry , physics , inorganic chemistry , biochemistry , organic chemistry , computer science , embedded system , programming language , catalysis
Superatoms, novel entities being studied extensively in recent years, can be stabilized by mixing with transition metal atoms. The aim of this paper is to present some recent theoretical results on the application of quantum calculations for examining the atomic clusters NaxV (x=1-12) made from the mixing of Nax superatoms with vanadium transition metal atom. Optimized structures of NaxV, NaxV+ and NaxV- are determined by using the TPSSTPSS / DZVP DFT calculations. Characteristics of optimized structures, as point group symmetry, chemical hardness (η), absolute electronegativity (χ), electrophilicity index (ω), fragmentation energy (Ef), secondary energy (∆2E), are calculated. The obtained results point out that among different structures of an atomic cluster, the more negative total energy the more stable structure and the Na8V cluster is the most stable in NaxV (x=1-12) clusters.