naa a22 4500 510733743 CHVBK 20180411083002.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s12039-013-0503-x doi (NATIONALLICENCE)springer-10.1007/s12039-013-0503-x Hydrogen binding effect on charged P2 n ( n [Elektronische Daten] 1-7) clusters [ZHICONG FANG, XIANGJUN KUANG] An all-electron (AE) calculation of the hydrogen binding effect on charged phosphorus clusters has been performed under the framework of density functional theory (DFT). Compared with the $\mbox{P}_{2n}^\pm $ (n = 1-7) clusters, the $\mbox{HP}_{2n}^\pm $ (n = 1-7), cluster has shorter average P-P bond length, larger binding energy and HOMO-LUMO gap (HLG), higher chemical hardness and frequency of P-P mode. After binding with one hydrogen atom, the electronic structure is changed from open electronic shell to closed electronic shell. Geometrical stability, chemical stability and electronic stability are strengthened. These stability enhancements may be simply understood considering the electron pairing effect. Graphical Abstract The influence of hydrogen binding effect on the even-numbered charged phosphorus clusters has been investigated under the framework of DFT. The stability enhancement can be observed clearly and may be understood by considering the electron pairing effect. Indian Academy of Sciences, 2013 Charged phosphorus clusters nationallicence hydrogen binding effect nationallicence electron pairing effect nationallicence FANG ZHICONG School of Automotive and Electronic Engineering, Xichang College, 615013, Xichang, Sichuan, China aut KUANG XIANGJUN School of Science, Southwest University of Science and Technology, 621010, Mianyang, Sichuan, China aut Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1639-1647 0974-3626 125:6<1639 2013 125 12039 https://doi.org/10.1007/s12039-013-0503-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0503-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- FANG ZHICONG School of Automotive and Electronic Engineering, Xichang College, 615013, Xichang, Sichuan, China aut NATIONALLICENCE 700 1- KUANG XIANGJUN School of Science, Southwest University of Science and Technology, 621010, Mianyang, Sichuan, China aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1639-1647 0974-3626 125:6<1639 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer