Revisit of Sin (n = 21–29) Clusters by Ab Initio Global Search

Medium-sized ${\rm Si}_{n}^{-}$ (n = 14–20) clusters: a combined study of photoelectron spectroscopy and DFT calculations

“…The structures of the Si − n (n = 14-20) cluster isomers were searched independently through a homemade unbiased comprehensive genetic algorithm (CGA) code [51] which is incorporated into the DMol 3 program for energy calculations [52]. The validity and efficiency of this CGA-DFT scheme have been well documented in a series of recent studies on Si [21], B [53], Pt-Sn [54], V-Si [55,56], B-Si [57], and Fe-Ge [58] clusters. For each cluster size, a few independent GA searches were performed with different presumed symmetries, including the C 1 , C 2 , C 3 , and C s point groups.…”

“…Much attention has been focused on unveiling the general growth behavior of their structures especially for the small to medium-sized silicon clusters up to 30 atoms. [4][5][6][7][8][9][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26] Spectroscopic experiments using photoelectron, Raman, and infrared techniques have uncovered the geometric sequence of TTP based morphologies for silicon clusters of 9 to 26 atoms. [5][6][7][8][9]13] Ion mobility measurements have also provided key evidence for the prolate-to-spherical shape transition of medium-sized silicon clusters.…”

“…During the past three decades, an enormous amount of experimental [2][3][4][5][6][7][8][9][10][11] and theoretical [12][13][14][15][16][17][18][19][20][21][22] efforts have been devoted to the understanding of the physics behind the unique properties of silicon clusters. Much attention has been focused on unveiling the general growth behavior of their structures especially for the small to medium-sized silicon clusters up to 30 atoms [4][5][6][7][8][9][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26].…”

“…During the past three decades, an enormous amount of experimental [2][3][4][5][6][7][8][9][10][11] and theoretical [12][13][14][15][16][17][18][19][20][21][22] efforts have been devoted to the understanding of the physics behind the unique properties of silicon clusters. Much attention has been focused on unveiling the general growth behavior of their structures especially for the small to medium-sized silicon clusters up to 30 atoms [4][5][6][7][8][9][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26]. Spectroscopic experiments using photoelectron, Raman, and infrared techniques have uncovered the geometric sequence of tricapped trigonal prisms (TTP) based morphologies for silicon clusters of 9 to 26 atoms [5][6][7][8]…”