The electronic structure of GanPm(n+m=5, 17, 29, 35), Ga13P4 (in SiO2) and Ga13P4 (in sodalite) clusters
作者： Şenay Katırcıoğlu , Hatice Kökten
DOI: 10.1016/J.THEOCHEM.2004.09.021
关键词: Chemistry 、 Visible spectrum 、 Band gap 、 Atomic physics 、 Range (particle radiation) 、 HOMO/LUMO 、 Sodalite 、 Hartree–Fock method 、 Cluster (physics) 、 Crystallography 、 Electronic structure 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract The electronic structure of optimized Ga n P m ( + =5, 17, 29, 35) isomers and 13 4 cluster in SiO 2 matrix sodalite cage has been studied by Hartree-Fock theory to find out the effect size Ga–O bonds on optical energy gap between LUMO HOMO. It was found that GaP clusters can be regulated both interface satisfied either or cage. HOMO (in sodalite) closer visible light range than ) cluster.
elsevier.com
sci-hub.se 参考文章(29)
Access in nanoporous materials Plenum Press. ,(2002) , 10.1007/B113475
Song Bin, Ling Li, Cao Pei-Lin, Theoretical study on structures of Ga 3 N, GaN 3 , Ga 3 N 2 and Ga 2 N 3 clusters Chinese Physics. ,vol. 13, pp. 489- 496 ,(2004) , 10.1088/1009-1963/13/4/013
Marcello Luppi, Stefano Ossicini, Multiple Si=O bonds at the silicon cluster surface Journal of Applied Physics. ,vol. 94, pp. 2130- 2132 ,(2003) , 10.1063/1.1586954
Jae-Yel Yi, Atomic and electronic structures of small GaAs clusters Chemical Physics Letters. ,vol. 325, pp. 269- 274 ,(2000) , 10.1016/S0009-2614(00)00602-3
Marcello Luppi, Stefano Ossicini, Oxygen role on the optoelectronic properties of silicon nanodots Materials Science and Engineering B-advanced Functional Solid-state Materials. ,vol. 101, pp. 34- 38 ,(2003) , 10.1016/S0921-5107(02)00700-6
Anil K. Kandalam, Ravindra Pandey, M. A. Blanco, Aurora Costales, J. M. Recio, John M. Newsam, First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 1. Structure, Stability, Vibrations, and Ionization Journal of Physical Chemistry B. ,vol. 104, pp. 4361- 4367 ,(2000) , 10.1021/JP994308S
Wanda Andreoni, III-V semiconductor microclusters: Structures, stability, and melting. Physical Review B. ,vol. 45, pp. 4203- 4207 ,(1992) , 10.1103/PHYSREVB.45.4203
M. V. Rama Krishna, R. A. Friesner, Quantum confinement effects in semiconductor clusters Journal of Chemical Physics. ,vol. 105, pp. 3612- 3626 ,(1991) , 10.1063/1.461258
Koichi Komatsu, Koichi Fujiwara, Toni Tanaka, Yasujiro Murata, The fullerene dimer C120 and related carbon allotropes Carbon. ,vol. 38, pp. 1529- 1534 ,(2000) , 10.1016/S0008-6223(00)00051-8
F. Buda, A. Fasolino, Ab initiomolecular-dynamics study of the stability and optical properties of ultrasmall III-V hydrogenated clusters Physical Review B. ,vol. 52, pp. 5851- 5857 ,(1995) , 10.1103/PHYSREVB.52.5851