Synthesis of HgS nanocrystals in the Lysozyme aqueous solution through biomimetic method

Secondary bonding networks in small (HgS)n clusters: A theoretical investigation

“…For larger sizes, n = 15, 16 and 20, it is very difficult for unbiased global search using GA-DFT method, and some typical 6 structures were modeled based on the geometric structures of small clusters. The isomers of (HgS) n (n = 2-8) and (HgS) n (n = [9][10][11][12][13][14][15][16]20) clusters are plotted in Figure 1 and Figure 2, respectively. Both the three lowest-energy isomers and the isomers with typical motifs, which may be the GM structures of some other clusters, are plotted.…”

“…The catenane 13IV with C 1 symmetry is 0.47 eV higher in energy than 13I. The lowest-energy configuration of (HgS) 14 is 14I in C 2v symmetry, which consists of a 6-membered ring and a 8-membered ring (8I, crown). 14II (C 2h ) is a triple-ring structure and 14III (C 2v ) is a double-ring structure.…”

“…The global minimum and low-energy isomer for (HgS) n (n = [9][10][11][12][13][14][15][16]20) clusters at the TPSSh/6-311G*/def2-TZVP level. Hg-gray, S-yellow.…”

“…It can be widely used in ultrasonic transducers, electrostatic image materials, photoelectric conversion image materials, and photoelectric conversion devices [14]. Generally speaking, bulk HgS consists of cinnabar (hexagonal, red HgS) and meta-cinnabar (cubic, black β-HgS) [15][16].…”

“…II-VI semiconductor materials play the central role in many areas of materials of modern science and technology [11][12][13][14].…”