Research output: Contribution to journal › Article › peer-review
Rodlike compounds between group IIIA and group VA elements : A new class of inorganic polymers. / Timoshkin, A. Yu.
In: Russian Journal of Inorganic Chemistry, Vol. 50, No. 8, 08.2005, p. 1232-1234.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Rodlike compounds between group IIIA and group VA elements
T2 - A new class of inorganic polymers
AU - Timoshkin, A. Yu
PY - 2005/8
Y1 - 2005/8
N2 - The structure and thermodynamic parameters of [HMYH]n (M = B, Al, Ga, In; Y = N, P, As; n = 10, 13, 16) oligomers are calculated by the B3LYP/LANL2DZ(d, p) method. For any MY pair, the rodlike structure is more stable than the fullerene-like structure and its stability increases with increasing n. The isolated squares rule is inapplicable to these systems and cannot serve as a basis for search for the most stable oligomers. The formation of [HMYH]n oligomers from hydrides in the gas phase is thermodynamically favorable even at high temperatures (1000 K). The existence of rodlike inorganic polymers with a backbone consisting of fused M 3Y3 rings is predicted.
AB - The structure and thermodynamic parameters of [HMYH]n (M = B, Al, Ga, In; Y = N, P, As; n = 10, 13, 16) oligomers are calculated by the B3LYP/LANL2DZ(d, p) method. For any MY pair, the rodlike structure is more stable than the fullerene-like structure and its stability increases with increasing n. The isolated squares rule is inapplicable to these systems and cannot serve as a basis for search for the most stable oligomers. The formation of [HMYH]n oligomers from hydrides in the gas phase is thermodynamically favorable even at high temperatures (1000 K). The existence of rodlike inorganic polymers with a backbone consisting of fused M 3Y3 rings is predicted.
UR - http://www.scopus.com/inward/record.url?scp=25844446791&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:25844446791
VL - 50
SP - 1232
EP - 1234
JO - Russian Journal of Inorganic Chemistry
JF - Russian Journal of Inorganic Chemistry
SN - 0036-0236
IS - 8
ER -
ID: 17372787