Search for structures, potential energy surfaces, and stabilities of planar BnP(n = 1 ∼ 7).
We have systematically explored and investigated the geometrical structures, stability, growth pattern, bonding character, and potential energy surface (PES) of the possible isomers of each cluster for planar B(n)P (n = 1 ∼ 7) at the CCSD(T)/6-311+;G(d)//B3LYP/6-311+G(d) level. A large number of planar structures for the possible isomers of B(n)P (n = 1 ∼ 7) and transition states are located. Isomers 1a ∼ 7a of B(n)P are the lowest-energy structures and 2a, 4a, as well as 6a are more stable than their neighbors. For the lowest-energy structures (1a ∼ 7a) of B(n)P, P atom lies at the apex and tends to form two B-P bonds with boron atoms. They exhibit planar zigzag growth feature or approximately spherical-like growth pattern. Results from molecular orbital analysis demonstrate that the formation of the delocalized π MOs and the σ-radial and σ-tangential MOs plays a critical role in stabilizing the structures of lowest-energy isomers (2a ∼ 7a) of B(n)P. Importantly, isomers 3a, 3c, 3d, 4a, 4b, 5b, and 5c of B(n)P are stable both thermodynamically and kinetically at the CCSD(T)/6-311+G(d)// B3LYP/6-311+G(d) level and detectable in laboratory, which is valuable for further experimental studies of B(n)P.
Shi
Rongwei
R
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Shao
Jingling
J
Wang
Cheng
C
Zhu
Xiaolei
X
Lu
Xiaohua
X
D001895:Boron / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D010758:Phosphorus / Q000737:chemistry*; D011789:Quantum Theory; D012666:Semiconductors; D013816:Thermodynamics
D010758:Phosphorus; D001895:Boron