B7 B8 B9 13 15 18 24 29 La Ac PCCP 2022 LXQ

Extensive global minimum searches augmented with first-principles theory calculations performed  in this work indicate that the experimentally observed perfect inverse sandwich lanthanide boride  complexes D7h La2B 7 (1), D8h La2B 8 (3), D9h La2B 9 (7) can be extended to their actinide counterparts C2v Ac2B 7 (10), D8h Ac2B 8 (30), D9h Ac2B 9 (70) with a Bn monocyclic ring (n = 7–9) sandwiched by two Ac dopants. Such M2Bn/0 inverse sandwiches (1/10, 3/30, 7/70) can be used as building blocks to gener-  ate the ground-state C2 La4B 13 (2)/Ac4 B13 (20), D2 La4 B15 (4)/Ac4 B15 (40), C3v/C3 La4B 18 (5)/Ac4B 18 (50), Oh Ac7B 24+ (60), Oh Ac7 B 24, Td Ac4B 24 (80), C1 La5B 24+ (9)/Ac5B24+ (90), and Td Ac4B 29 (100) which  are based on boron frameworks consisting of multiple conjoined Bn rings (n = 7–9). Detailed bonding  analyses show that effective (d–p)s, (d–p)p and (d–p)d coordination bonds are formed between the Bn  rings and metal doping centers, conferring three-dimensional aromaticity and extra stability to the  systems. In particular, the perfect body-centered cubic Oh Ac 7B 24+ (60) and Oh Ac7 B 24 with six conjoined B8 rings can be extended in x, y, and z dimensions to form one-dimensional Ac10B 32 (110), two-  dimensional Ac3B 10 (120), and three-dimensional AcB6 (130) nanomaterials, presenting a B 8-based  bottom-up approach from metal boride nanoclusters to their low-dimensional nanomaterials