Chain structure of liquid selenium investigated by a tight-binding Monte Carlo simulation

Nanoscale mechanism of photoinduced metastability and reversible photodarkening in chalcogenide vitreous semiconductors

“…Indeed, the formation of the third bond makes the structure more rigid and should result in an increase in the frequency (the peak located at 280 cm −1 ). Neutron scattering study of liquid selenium, which is argued to possess around 15% of threefold coordinated atoms [26,27], has also shown a similar high-frequence shift [28]. The peak at 158 cm −1 possibly results from a shift of the 150 cm −1 peak due to E mode to higer frequencies because of increased interchain interaction in the cross-linked geometry in the photo-excited state.…”

Structure and bonding in liquid tellurium

“…23 The total energy is the sum of an attractive electronic term, calculated in a tight-binding approximation, and an empirical repulsive term. The attractive energy (E a ) is due to the broadening of the electronic levels into a band of partially filled states.…”

Chain structure of liquid Se at high temperature and pressure investigated by ab initio molecular dynamics simulations

“…However, the magnitude of viscosity decreases more than one order while the diffusion coefficient shows a marked increase as temperature is increased to above 1000 K, suggesting that the chain structure may be strongly destroyed [18]. This point of view has also been advanced by several computer simulations [19][20]. Moreover, it was reported that the chain structure was disrupted in liquid Se under high pressure and the average chain length was reduced sharply to about only ten atoms near the critical point (T C = 1860 K, P C =380 bar) [21].…”

“…The properties of element selenium have been extensively investigated for the past several years mainly due to the following two reasons [1][2][3][4][5][6]. Firstly, crystalline selenium is one of the elements with the most allotropes next to sulfur and phosphorus, and many allotropes of selenium are of great fascination from the viewpoints of the structure and properties [7].…”