TY - JOUR
T1 - A theoretical investigation on fullerene-like phosphorus clusters
AU - Han, Ju Guang
AU - Morales, Jorge A.
N1 - Funding Information:
H.J.G. is indebted to Dr. Qun-Xiang Li (Department of Chemical Physics, University of Science and Technology of China) for his assistance in the P 60 clusters calculations. All the present results have been calculated at the Texas Tech University High Performance Computer Center. This research was supported in part by the Robert A. Welch Foundation grant D-1539 and by an award from Research Corporation. Acknowledgment is also made to the donors of The American Chemical Society Petroleum Research Fund for partial support of this research.
PY - 2004/9/21
Y1 - 2004/9/21
N2 - Representative fullerene-like phosphorus P n clusters in the range of 14 ≤ n ≤ 60 are for the first time investigated with density functional theory (DFT) and Hartree-Fock (HF) methods. Total energies, structural properties, binding energies, and HOMO-LUMO gaps of several P n clusters are systematically calculated and discussed. Present results indicate that all the P n clusters found on local energy minima are unstable with respect to dissociation into P 4 molecules, with their stability decreasing almost monotonically with the cluster size in the range of 14 ≤ n ≤ 40. In agreement with density functional tight-binding (DFTB) results, P n clusters tend to behave differently from their C n and Si n equivalents as evinced by their decreased stabilities, pentagon-fusion patterns, and more expanded structures.
AB - Representative fullerene-like phosphorus P n clusters in the range of 14 ≤ n ≤ 60 are for the first time investigated with density functional theory (DFT) and Hartree-Fock (HF) methods. Total energies, structural properties, binding energies, and HOMO-LUMO gaps of several P n clusters are systematically calculated and discussed. Present results indicate that all the P n clusters found on local energy minima are unstable with respect to dissociation into P 4 molecules, with their stability decreasing almost monotonically with the cluster size in the range of 14 ≤ n ≤ 40. In agreement with density functional tight-binding (DFTB) results, P n clusters tend to behave differently from their C n and Si n equivalents as evinced by their decreased stabilities, pentagon-fusion patterns, and more expanded structures.
UR - http://www.scopus.com/inward/record.url?scp=7944228562&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.07.107
DO - 10.1016/j.cplett.2004.07.107
M3 - Article
AN - SCOPUS:7944228562
SN - 0009-2614
VL - 396
SP - 27
EP - 33
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -