Downloads
Abstract
Superatoms, novel entities have been studied extensively in recent years, can be stabilized by mixing with transition metal atoms for forming atomic clusters. The aim of this contribution is to present some recent theoretical results on the application of quantum calculations for examining the structures and magnetic properties of the atomic clusters NaxV (x=1-12) made from the mixing of Nax superatoms with vanadium, a transition metal atom. Optimized structures of NaxV (x=1-12) are determined by using the TPSSTPSS/DGDZVP DFT calculations. Characteristics of optimized structures, as structural parameters, values of the magnetic moment on the atomic orbitals are determined. The obtained results point out that: (1) the Na8V cluster is the most stable in NaxV (x=1-12) atomic clusters and (2) the value of themagnetic moment of Na8V cluster is mainly influenced by the orbital magnetic momentof the atom V and this is an interesting difference from other remaining NaxV(x≠8) clusters
Issue: Vol 18 No 2 (2015)
Page No.: 177-186
Published: Jun 30, 2015
Section: Natural Sciences - Research article
DOI: https://doi.org/10.32508/stdj.v18i2.1183
Download PDF = 573 times
Total = 573 times
Most read articles by the same author(s)
- Thanh Tho Bui, Khung Moc Trang, Hong Van Nguyen, Study on structures and electronic properties of NaxV (x=1-12) atomic clusters , Science and Technology Development Journal: Vol 17 No 4 (2014)
- Nguyen Tran Nguyen Pham, Quan Phung, Khung Moc, Thanh Tho Bui, Tho Minh Nguyen, GEOMETRIC and ELECTRONIC PROPERTIES of OLIGOMERS BASED ON LUORINATED THIOPHENES and 1H-PHOSPHOLES: N- VERSUS P-TYPE MATERIALS , Science and Technology Development Journal: Vol 13 No 2 (2010)
- Thanh Tho Bui, Tran Thi Bao Vo, QUANTUM CHEMITRY STUDY ON STRUCTURES, ACTIVITIES AND REACTIONS OF ONIUM-BORONIUM DICATIONS , Science and Technology Development Journal: Vol 13 No 2 (2010)