An Investigation of Electronic Structure and Aromaticity in Medium-Sized Nanoclusters of Gold-Doped Germanium

Table 1

Optimized bond distances (in Å), NICS values (in ppm) at different positions^a, and electron configurations of the lowest-energy AuGe₁₀⁻ (𝐷_5ℎ) and AuGe₁₂⁻ (𝐷_2𝑑) clusters.

Cluster	𝑑Ge−Ge	𝑑Ge−Au	NICS^b						Electron configuration
			0.0 Å	0.5 Å	1.0 Å	1.5 Å	2.0 Å	3.0 Å
AuGe10^−	2.722; 2.858	2.721	−259.6; (−236.1)	−183.7; (−177.4)	−50.7; (−47.3)	−25.2; (−24.4)	−14.1; (−15.7)	−8.5; (−10.6)	(1a1^′)^2(1e1^′)^4(1a2^′′)^2(2a1^′)^2
									(2e1^′)^4(2a2^′′)^2(1e1^′′)^4(1e2^′)^4
									(3a1^′)^2(2e1^′′)^4(2e2^′)^4(1e2^′′)^4
									(4a1^′)^2(5a1^′)^2(3e2^′)^4(3e1^′)^4
									(3a2^′′)^2(4e1^′)^4(2e2^′′)^4
AuGe12^−	2.611; 2.644; 2.647; 2.855	2.814; 2.942	−296.4; (−277.1)	−199.0; (−196.4)	−61.3; (−60.8)	−36.3; (−37.7)	−25.8; (−28.0)	−18.0; (−19.4)	(1a1)^2(1b2)^2(1e)^4(2a1)^2
									(2b2)^2(2e)^4(1b1)^2(3e)^4
									(3a1)^2(3b2)^2(4a1)^2(4e)^4
									(1a2)^2(2b1)^2(4b2)^2(5e)^4
									(5a1)^2(5b2)^2(6a1)^2(6e)^4
									(6b2)^2(7e)^4(3b1)^2(7a1)^2
									(8e)^4(2a2)^2

^aNICS values were computed at the GIAO-B3LYP/LanL2DZ//B3LYP/LanL2DZ level, based on the positions located on the radial 𝐿_ab connecting the center site (see Figure 1).
^bNICS values in parentheses were obtained from the GIAO-B3LYP/cc-pVTZ-PP//B3LYP/LanL2DZ calculations.