A density functional theoretical investigation of RhSin(n=1--6) clusters
Ren Zhao-Yu(任兆玉)a)†, Hou Ru(侯茹)a)b), Guo Ping(郭平)c), Gao Ji-Kai(高继开)a), Du Gong-He(杜恭贺)a), and Wen Zhen-Yi(文振翼)d)
aInstitute of Photonics & Photon-Technology, Northwest University, Xi'an 710069, China; b Physics Department of Shangluo University, Shangluo 726000, China; cPhysics Department of Northwest University, Xi'an 710069, China; dInstitute of Modern Physics, Northwest University, Xi'an 710069, China
Abstract This paper computationally investigates the RhSi$_{n}(n=1$--$6)$ clusters by using a density functional approach. Geometry optimizations of the RhSi$_{n}(n=1$--$6)$ clusters are carried out at the B3LYP level employing LanL2DZ basis sets. It presents and discusses the equilibrium geometries of the RhSi$_{n}(n=1$--$6)$ clusters as well as the corresponding averaged binding energies, fragmentation energies, natural populations, magnetic properties, and the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Theoretical results show that the most stable RhSi$_{n}(n=1$--$6)$ isomers keep an analogous framework of the corresponding Si$_{n + 1 }$ clusters, the RhSi$_{3}$ is the most stable cluster in RhSi$_{n}(n=1$--$6)$ isomers. Furthermore, the charges of the lowest-energy RhSi$_{n}(n=1$--$6)$ clusters transfer mainly from Si atom to Rh atom. Meanwhile, the magnetic moments of the RhSi$_{n}(n=1$--$6)$ arises from the 4d orbits of Rh atom. Finally, compared with the Si$_{n+1}$ cluster, the chemical stability RhSi$_{n}$ clusters are universally improved.
Received: 31 May 2007
Revised: 23 October 2007
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10247007), the Natural
Science Foundation of Shaanxi Province (Grant No 2002A09), and the
Special Item Foundation of Educational Committee of Shaanxi Province
(Grant No 02JK05
Cite this article:
Ren Zhao-Yu(任兆玉), Hou Ru(侯茹), Guo Ping(郭平), Gao Ji-Kai(高继开), Du Gong-He(杜恭贺), and Wen Zhen-Yi(文振翼) A density functional theoretical investigation of RhSin(n=1--6) clusters 2008 Chin. Phys. B 17 2116
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
