Correlation study of sodium-atom chemisorption on the GaAs(110) surface

Observation of Pumping Reaction in an Amine-Based All Gas-Phase Iodine Laser Medium

“…The basis clusters used to represent the GaAs(110) surface have been presented before and will not be discussed in detail again [24]. In brief, we studied GaAs clusters up to three layers and, since, at the second-order MBPT level, Ga 5 As 4 H 12 followed by Ga 4 As 5 H 11 has the most stable configurations, these units were chosen for chemisorption studies.…”

“…It is well known that clusters are well suited to the study of semiconductor surfaces [19] and in general can yield accurate results of such properties as the chemical nature of a bond, the bond length and other geometrical data [20]. Inasmuch as the effects of electron correlation can be very significant, we have studied these by invoking the concepts of many-body perturbation theory (MBPT) up to fourth order, as in our previous work on the chemisorption of hydrogen and oxygen atoms on lithium surfaces [21], of alkali atoms on silicon surfaces [22,23], and of Na, K and Cs on GaAs(110) surface [24]. This paper is organized as follows: in section 2 we discuss the basic theory and the computational method used; the cluster models and results of Rb chemisorption on these clusters are presented in section 3.…”

Adsorption and dissociation of H2O on the Ga-rich GaAs(001)-(4×2) surface: DFT and DFT-D computations with a Ga7As8H11 cluster model

“…Cluster model is able to present the essential adsorption character with relatively low computational cost. Different sized clusters have been constructed to model the GaAs surface [15][16][17][18][19][20][21]. The adsorption sites and energies of atomic species on the GaAs surface were investigated with the cluster models [15][16][17][18][19][20][21][22].…”

“…Cluster model plays a significant role in studying the adsorption problems involving the GaAs surface [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32]. Cluster model is able to present the essential adsorption character with relatively low computational cost.…”

“…Different sized clusters have been constructed to model the GaAs surface [15][16][17][18][19][20][21]. The adsorption sites and energies of atomic species on the GaAs surface were investigated with the cluster models [15][16][17][18][19][20][21][22]. The adsorption and dissociation mechanisms of molecules on the GaAs surface were also studied with the cluster models [23][24][25][26][27][28][29][30][31][32].…”