Theoretical study of structure and photoelectron spectroscopy of In(x)P(y)- and In(x)P(y) (x + y < or = 6) clusters.
The geometries and vibrational frequencies of In(x)P(y)- and In(x)P(y) are investigated by hybrid B3LYP functional for x + y < or = 6 and CCSD(T) method for x + y < or = 3. As for the small clusters having two to three atoms, the geometrical and electronic structures and vibrational frequencies at the B3LYP level are in good agreement with those at the CCSD(T) level. Among the most stable structures of In(x)P(y)- and In(x)P(y) (x + y < or = 6) clusters the P-rich clusters are more stable than In-rich clusters. Moreover, we found that those P atoms in In(x)P(y)- and In(x)P(y) (x + y < or = 6) clusters prefer to form a P-P bond, triangle, quadrangle, and pentagon for y = 2, 3, 4, and 5, respectively. Also, the vertical detachment energies of In(x)P(y)- (x + y < or = 6) and electron affinities of In(x)P(y) (x + y < or = 6) clusters obtained by B3LYP are in good agreement with the experimental values available. Theoretically, we show that the electron affinity of In3P3 is very low because, as observed in the experiment, there is a formation of a new P-P bond after an electron is lost from In(3)P(3)-, and we find that the similar phenomena exhibit in In2P4(-) cluster as well.
Zhang
Congjie
C
School of Chemistry and Materials Science, Shaanxi Normal University, Xi'an 710062, China. zcjwh@snnu.edu.cn